N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

C136H145F3N20O17S5 — CID 159237216

IUPACN-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@H](C)C1.CC[C@H]1CN(C(C)c2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@@H]1CN(CC2CC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@@H]1CN(CC2CCCC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C30H30F2N4O3S.C29H27FN4O3S.C27H32N4O3S.C25H28N4O5S.C25H28N4O3S/c1-3-27-19-35(20(2)23-16-24(31)18-25(32)17-23)14-15-36(27)30(37)22-9-11-26(12-10-22)34-40(38,39)28-8-4-6-21-7-5-13-33-29(21)28;30-23-10-6-20(7-11-23)17-33-18-25-14-15-26(19-33)34(25)29(35)22-8-12-24(13-9-22)32-38(36,37)27-5-1-3-21-4-2-16-31-28(21)27;1-20-18-30(19-21-6-2-3-7-21)16-17-31(20)27(32)23-11-13-24(14-12-23)29-35(33,34)25-10-4-8-22-9-5-15-28-26(22)25;1-17(2)34-25(31)28-14-15-29(18(3)16-28)24(30)20-9-11-21(12-10-20)27-35(32,33)22-8-4-6-19-7-5-13-26-23(19)22;1-18-16-28(17-19-7-8-19)14-15-29(18)25(30)21-9-11-22(12-10-21)27-33(31,32)23-6-2-4-20-5-3-13-26-24(20)23/h4-13,16-18,20,27,34H,3,14-15,19H2,1-2H3;1-13,16,25-26,32H,14-15,17-19H2;4-5,8-15,20-21,29H,2-3,6-7,16-19H2,1H3;4-13,17-18,27H,14-16H2,1-3H3;2-6,9-13,18-19,27H,7-8,14-17H2,1H3/t20?,27-;;20-;2*18-/m0.111/s1
InChIKeyKTPZSJPRDMTYMJ-GMBXZGSESA-N
MW2549.11 g/mol
LogP21.97
Rot. Bonds30

About N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 159237216) has the molecular formula C136H145F3N20O17S5 and a molecular weight of 2549.11 g/mol. Its IUPAC name is N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameN-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
PubChem CID159237216
Molecular FormulaC136H145F3N20O17S5
Molecular Weight2549.11 g/mol
Exact Mass2546.97
IUPAC NameN-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@H](C)C1.CC[C@H]1CN(C(C)c2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@@H]1CN(CC2CC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@@H]1CN(CC2CCCC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C30H30F2N4O3S.C29H27FN4O3S.C27H32N4O3S.C25H28N4O5S.C25H28N4O3S/c1-3-27-19-35(20(2)23-16-24(31)18-25(32)17-23)14-15-36(27)30(37)22-9-11-26(12-10-22)34-40(38,39)28-8-4-6-21-7-5-13-33-29(21)28;30-23-10-6-20(7-11-23)17-33-18-25-14-15-26(19-33)34(25)29(35)22-8-12-24(13-9-22)32-38(36,37)27-5-1-3-21-4-2-16-31-28(21)27;1-20-18-30(19-21-6-2-3-7-21)16-17-31(20)27(32)23-11-13-24(14-12-23)29-35(33,34)25-10-4-8-22-9-5-15-28-26(22)25;1-17(2)34-25(31)28-14-15-29(18(3)16-28)24(30)20-9-11-21(12-10-20)27-35(32,33)22-8-4-6-19-7-5-13-26-23(19)22;1-18-16-28(17-19-7-8-19)14-15-29(18)25(30)21-9-11-22(12-10-21)27-33(31,32)23-6-2-4-20-5-3-13-26-24(20)23/h4-13,16-18,20,27,34H,3,14-15,19H2,1-2H3;1-13,16,25-26,32H,14-15,17-19H2;4-5,8-15,20-21,29H,2-3,6-7,16-19H2,1H3;4-13,17-18,27H,14-16H2,1-3H3;2-6,9-13,18-19,27H,7-8,14-17H2,1H3/t20?,27-;;20-;2*18-/m0.111/s1
InChIKeyKTPZSJPRDMTYMJ-GMBXZGSESA-N
XLogP21.97
TPSA439.35 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002549.11
LogP ≤ 521.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Mitapivat Sulfate
CID 134693700
Cyclohexyl 4-[3-fluoro-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 49854594
N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide
CID 68007952
N-[4-[8-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide
CID 68008488
N-[4-[3-[(3,5-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide
CID 68008597
N-[4-[8-[(3,5-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide
CID 68008743
Mitapivat hemisulfate
CID 139593419
cyclopropylmethyl (3S)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 57410315
cyclopropylmethyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 57410316
cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 57410446
Tert-butyl 3-[4-(quinolin-8-ylsulfonylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 68007749
cyclopentyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 68008201

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (CID 159237216) is N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is CC(C)OC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@H](C)C1.CC[C@H]1CN(C(C)c2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@@H]1CN(CC2CC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@@H]1CN(CC2CCCC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1C2CCC1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is KTPZSJPRDMTYMJ-GMBXZGSESA-N. The full InChI is InChI=1S/C30H30F2N4O3S.C29H27FN4O3S.C27H32N4O3S.C25H28N4O5S.C25H28N4O3S/c1-3-27-19-35(20(2)23-16-24(31)18-25(32)17-23)14-15-36(27)30(37)22-9-11-26(12-10-22)34-40(38,39)28-8-4-6-21-7-5-13-33-29(21)28;30-23-10-6-20(7-11-23)17-33-18-25-14-15-26(19-33)34(25)29(35)22-8-12-24(13-9-22)32-38(36,37)27-5-1-3-21-4-2-16-31-28(21)27;1-20-18-30(19-21-6-2-3-7-21)16-17-31(20)27(32)23-11-13-24(14-12-23)29-35(33,34)25-10-4-8-22-9-5-15-28-26(22)25;1-17(2)34-25(31)28-14-15-29(18(3)16-28)24(30)20-9-11-21(12-10-20)27-35(32,33)22-8-4-6-19-7-5-13-26-23(19)22;1-18-16-28(17-19-7-8-19)14-15-29(18)25(30)21-9-11-22(12-10-21)27-33(31,32)23-6-2-4-20-5-3-13-26-24(20)23/h4-13,16-18,20,27,34H,3,14-15,19H2,1-2H3;1-13,16,25-26,32H,14-15,17-19H2;4-5,8-15,20-21,29H,2-3,6-7,16-19H2,1H3;4-13,17-18,27H,14-16H2,1-3H3;2-6,9-13,18-19,27H,7-8,14-17H2,1H3/t20?,27-;;20-;2*18-/m0.111/s1.
What are the key properties of N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 2549.11 g/mol, XLogP of 21.97, 30 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-4-(cyclopentylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R)-4-(cyclopropylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-4-[1-(3,5-difluorophenyl)ethyl]-2-ethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]quinoline-8-sulfonamide;propan-2-yl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 159237216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).