(3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide

C24H32N4O5S2 — CID 100662005

IUPAC(3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C24H32N4O5S2/c1-19-10-11-21(17-23(19)35(32,33)27-15-13-26(2)14-16-27)25-24(29)20-7-6-12-28(18-20)34(30,31)22-8-4-3-5-9-22/h3-5,8-11,17,20H,6-7,12-16,18H2,1-2H3,(H,25,29)/t20-/m0/s1
InChIKeyZHGYQRLLKPXYKR-FQEVSTJZSA-N
MW520.68 g/mol
LogP1.97
Rot. Bonds6

About (3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide (PubChem CID 100662005) has the molecular formula C24H32N4O5S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide
PubChem CID100662005
Molecular FormulaC24H32N4O5S2
Molecular Weight520.68 g/mol
Exact Mass520.18
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C24H32N4O5S2/c1-19-10-11-21(17-23(19)35(32,33)27-15-13-26(2)14-16-27)25-24(29)20-7-6-12-28(18-20)34(30,31)22-8-4-3-5-9-22/h3-5,8-11,17,20H,6-7,12-16,18H2,1-2H3,(H,25,29)/t20-/m0/s1
InChIKeyZHGYQRLLKPXYKR-FQEVSTJZSA-N
XLogP1.97
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 50875261
(3S)-1-(benzenesulfonyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100660535
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
N-(3,4-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254940
(3S)-N-(3-acetamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 38764457
(3S)-1-(benzenesulfonyl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100660568
(3R)-1-(benzenesulfonyl)-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 28550014
N-(4-acetamidophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254979
(3R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-3-carboxamide
CID 38708605
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 41302306
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide (CID 100662005) is (3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide?
The InChIKey is ZHGYQRLLKPXYKR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32N4O5S2/c1-19-10-11-21(17-23(19)35(32,33)27-15-13-26(2)14-16-27)25-24(29)20-7-6-12-28(18-20)34(30,31)22-8-4-3-5-9-22/h3-5,8-11,17,20H,6-7,12-16,18H2,1-2H3,(H,25,29)/t20-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-3-carboxamide is sourced from PubChem (CID 100662005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).