ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C80H88N12O13S3 — CID 159801515

IUPACethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCCOC(=O)N1[C@H](C)CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C[C@@H]1C.COc1ccccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C(C)C1.C[C@H]1CN(CC2CCCO2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C29H30N4O4S.C26H30N4O4S.C25H28N4O5S/c1-21-19-32(20-24-7-3-4-10-26(24)37-2)17-18-33(21)29(34)23-12-14-25(15-13-23)31-38(35,36)27-11-5-8-22-9-6-16-30-28(22)27;1-19-17-29(18-23-7-4-16-34-23)14-15-30(19)26(31)21-9-11-22(12-10-21)28-35(32,33)24-8-2-5-20-6-3-13-27-25(20)24;1-4-34-25(31)29-17(2)15-28(16-18(29)3)24(30)20-10-12-21(13-11-20)27-35(32,33)22-9-5-7-19-8-6-14-26-23(19)22/h3-16,21,31H,17-20H2,1-2H3;2-3,5-6,8-13,19,23,28H,4,7,14-18H2,1H3;5-14,17-18,27H,4,15-16H2,1-3H3/t;19-,23?;17-,18+/m.0./s1
InChIKeyNJVUZJFMIWNVMI-IZBPXMSBSA-N
MW1521.86 g/mol
LogP11.48
Rot. Bonds18

About ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 159801515) has the molecular formula C80H88N12O13S3 and a molecular weight of 1521.86 g/mol. Its IUPAC name is ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound Nameethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID159801515
Molecular FormulaC80H88N12O13S3
Molecular Weight1521.86 g/mol
Exact Mass1520.58
IUPAC Nameethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCCOC(=O)N1[C@H](C)CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C[C@@H]1C.COc1ccccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C(C)C1.C[C@H]1CN(CC2CCCO2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C29H30N4O4S.C26H30N4O4S.C25H28N4O5S/c1-21-19-32(20-24-7-3-4-10-26(24)37-2)17-18-33(21)29(34)23-12-14-25(15-13-23)31-38(35,36)27-11-5-8-22-9-6-16-30-28(22)27;1-19-17-29(18-23-7-4-16-34-23)14-15-30(19)26(31)21-9-11-22(12-10-21)28-35(32,33)24-8-2-5-20-6-3-13-27-25(20)24;1-4-34-25(31)29-17(2)15-28(16-18(29)3)24(30)20-10-12-21(13-11-20)27-35(32,33)22-9-5-7-19-8-6-14-26-23(19)22/h3-16,21,31H,17-20H2,1-2H3;2-3,5-6,8-13,19,23,28H,4,7,14-18H2,1H3;5-14,17-18,27H,4,15-16H2,1-3H3/t;19-,23?;17-,18+/m.0./s1
InChIKeyNJVUZJFMIWNVMI-IZBPXMSBSA-N
XLogP11.48
TPSA292.59 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001521.86
LogP ≤ 511.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl]phenyl]-8-quinolinesulfonamide
CID 49854703
N-[4-[4-(3-fluoropyridine-4-carbonyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59634767
N-[2-fluoro-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634799
N-[4-[4-[[2-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634823
(4-Fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634867
N-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59634967
N-[2-fluoro-4-[4-(2-methoxy-3-pyridinyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635023
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635075
N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635093
N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635247
(3-Fluorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59635259
N-[3-methoxy-4-[4-[[5-(trifluoromethyl)pyridin-2-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635290

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 159801515) is ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CCOC(=O)N1[C@H](C)CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C[C@@H]1C.COc1ccccc1CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C(C)C1.C[C@H]1CN(CC2CCCO2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is NJVUZJFMIWNVMI-IZBPXMSBSA-N. The full InChI is InChI=1S/C29H30N4O4S.C26H30N4O4S.C25H28N4O5S/c1-21-19-32(20-24-7-3-4-10-26(24)37-2)17-18-33(21)29(34)23-12-14-25(15-13-23)31-38(35,36)27-11-5-8-22-9-6-16-30-28(22)27;1-19-17-29(18-23-7-4-16-34-23)14-15-30(19)26(31)21-9-11-22(12-10-21)28-35(32,33)24-8-2-5-20-6-3-13-27-25(20)24;1-4-34-25(31)29-17(2)15-28(16-18(29)3)24(30)20-10-12-21(13-11-20)27-35(32,33)22-9-5-7-19-8-6-14-26-23(19)22/h3-16,21,31H,17-20H2,1-2H3;2-3,5-6,8-13,19,23,28H,4,7,14-18H2,1H3;5-14,17-18,27H,4,15-16H2,1-3H3/t;19-,23?;17-,18+/m.0./s1.
What are the key properties of ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 1521.86 g/mol, XLogP of 11.48, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,6S)-2,6-dimethyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate;N-[4-[4-[(2-methoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[(2S)-2-methyl-4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 159801515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).