N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C112H114N16O14S4 — CID 159104623

IUPACN-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C(C)C1.COc1ccccc1N1C[C@@H](C)N(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@@H](C)C1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC2CCC(C1)N2CC1CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C29H30N4O4S.C29H28N4O3S.C28H28N4O4S.C26H28N4O3S/c1-20-18-32(25-10-4-5-11-26(25)37-3)19-21(2)33(20)29(34)23-13-15-24(16-14-23)31-38(35,36)27-12-6-8-22-9-7-17-30-28(22)27;34-29(32-19-25-15-16-26(20-32)33(25)18-21-6-2-1-3-7-21)23-11-13-24(14-12-23)31-37(35,36)27-10-4-8-22-9-5-17-30-28(22)27;1-20-19-31(24-9-3-4-10-25(24)36-2)17-18-32(20)28(33)22-12-14-23(15-13-22)30-37(34,35)26-11-5-7-21-8-6-16-29-27(21)26;31-26(29-16-22-12-13-23(17-29)30(22)15-18-6-7-18)20-8-10-21(11-9-20)28-34(32,33)24-5-1-3-19-4-2-14-27-25(19)24/h4-17,20-21,31H,18-19H2,1-3H3;1-14,17,25-26,31H,15-16,18-20H2;3-16,20,30H,17-19H2,1-2H3;1-5,8-11,14,18,22-23,28H,6-7,12-13,15-17H2/t20-,21+;;;
InChIKeyKDSKPPOVIWINQG-UHWYODDOSA-N
MW2036.51 g/mol
LogP17.44
Rot. Bonds24

About N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 159104623) has the molecular formula C112H114N16O14S4 and a molecular weight of 2036.51 g/mol. Its IUPAC name is N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID159104623
Molecular FormulaC112H114N16O14S4
Molecular Weight2036.51 g/mol
Exact Mass2034.76
IUPAC NameN-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C(C)C1.COc1ccccc1N1C[C@@H](C)N(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@@H](C)C1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC2CCC(C1)N2CC1CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C29H30N4O4S.C29H28N4O3S.C28H28N4O4S.C26H28N4O3S/c1-20-18-32(25-10-4-5-11-26(25)37-3)19-21(2)33(20)29(34)23-13-15-24(16-14-23)31-38(35,36)27-12-6-8-22-9-7-17-30-28(22)27;34-29(32-19-25-15-16-26(20-32)33(25)18-21-6-2-1-3-7-21)23-11-13-24(14-12-23)31-37(35,36)27-10-4-8-22-9-5-17-30-28(22)27;1-20-19-31(24-9-3-4-10-25(24)36-2)17-18-32(20)28(33)22-12-14-23(15-13-22)30-37(34,35)26-11-5-7-21-8-6-16-29-27(21)26;31-26(29-16-22-12-13-23(17-29)30(22)15-18-6-7-18)20-8-10-21(11-9-20)28-34(32,33)24-5-1-3-19-4-2-14-27-25(19)24/h4-17,20-21,31H,18-19H2,1-3H3;1-14,17,25-26,31H,15-16,18-20H2;3-16,20,30H,17-19H2,1-2H3;1-5,8-11,14,18,22-23,28H,6-7,12-13,15-17H2/t20-,21+;;;
InChIKeyKDSKPPOVIWINQG-UHWYODDOSA-N
XLogP17.44
TPSA348.90 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002036.51
LogP ≤ 517.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 159104623) is N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C(C)C1.COc1ccccc1N1C[C@@H](C)N(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)[C@@H](C)C1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC2CCC(C1)N2CC1CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is KDSKPPOVIWINQG-UHWYODDOSA-N. The full InChI is InChI=1S/C29H30N4O4S.C29H28N4O3S.C28H28N4O4S.C26H28N4O3S/c1-20-18-32(25-10-4-5-11-26(25)37-3)19-21(2)33(20)29(34)23-13-15-24(16-14-23)31-38(35,36)27-12-6-8-22-9-7-17-30-28(22)27;34-29(32-19-25-15-16-26(20-32)33(25)18-21-6-2-1-3-7-21)23-11-13-24(14-12-23)31-37(35,36)27-10-4-8-22-9-5-17-30-28(22)27;1-20-19-31(24-9-3-4-10-25(24)36-2)17-18-32(20)28(33)22-12-14-23(15-13-22)30-37(34,35)26-11-5-7-21-8-6-16-29-27(21)26;31-26(29-16-22-12-13-23(17-29)30(22)15-18-6-7-18)20-8-10-21(11-9-20)28-34(32,33)24-5-1-3-19-4-2-14-27-25(19)24/h4-17,20-21,31H,18-19H2,1-3H3;1-14,17,25-26,31H,15-16,18-20H2;3-16,20,30H,17-19H2,1-2H3;1-5,8-11,14,18,22-23,28H,6-7,12-13,15-17H2/t20-,21+;;;.
What are the key properties of N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 2036.51 g/mol, XLogP of 17.44, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]quinoline-8-sulfonamide;N-[4-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2R,6S)-4-(2-methoxyphenyl)-2,6-dimethylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 159104623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).