(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide

C27H29Cl2N3O7S2 — CID 99667195

IUPAC(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4c(Cl)cccc4Cl)C3)cc2)c(OC)c1
InChIInChI=1S/C27H29Cl2N3O7S2/c1-38-20-10-13-25(26(15-20)39-2)31-41(36,37)21-11-8-19(9-12-21)30-27(33)18-5-4-14-32(16-18)40(34,35)17-22-23(28)6-3-7-24(22)29/h3,6-13,15,18,31H,4-5,14,16-17H2,1-2H3,(H,30,33)/t18-/m0/s1
InChIKeyKHCCFYUXIZAOBP-SFHVURJKSA-N
MW642.58 g/mol
LogP4.99
Rot. Bonds10

About (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide

(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide (PubChem CID 99667195) has the molecular formula C27H29Cl2N3O7S2 and a molecular weight of 642.58 g/mol. Its IUPAC name is (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
PubChem CID99667195
Molecular FormulaC27H29Cl2N3O7S2
Molecular Weight642.58 g/mol
Exact Mass641.08
IUPAC Name(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4c(Cl)cccc4Cl)C3)cc2)c(OC)c1
InChIInChI=1S/C27H29Cl2N3O7S2/c1-38-20-10-13-25(26(15-20)39-2)31-41(36,37)21-11-8-19(9-12-21)30-27(33)18-5-4-14-32(16-18)40(34,35)17-22-23(28)6-3-7-24(22)29/h3,6-13,15,18,31H,4-5,14,16-17H2,1-2H3,(H,30,33)/t18-/m0/s1
InChIKeyKHCCFYUXIZAOBP-SFHVURJKSA-N
XLogP4.99
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 99667016
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99665851
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 98054801
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 43904662
(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98054406
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641921
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 100504416
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1081686
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641571
(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641443
(3R)-1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dichlorophenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99665675
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 126398428

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide (CID 99667195) is (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide is COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4c(Cl)cccc4Cl)C3)cc2)c(OC)c1.
What is the InChIKey of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide?
The InChIKey is KHCCFYUXIZAOBP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29Cl2N3O7S2/c1-38-20-10-13-25(26(15-20)39-2)31-41(36,37)21-11-8-19(9-12-21)30-27(33)18-5-4-14-32(16-18)40(34,35)17-22-23(28)6-3-7-24(22)29/h3,6-13,15,18,31H,4-5,14,16-17H2,1-2H3,(H,30,33)/t18-/m0/s1.
What are the key properties of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide?
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide has a molecular weight of 642.58 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 99667195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).