(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C26H28ClN3O6S2 — CID 98054406

IUPAC(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)C2)cc1
InChIInChI=1S/C26H28ClN3O6S2/c1-18-24(27)6-3-7-25(18)29-37(32,33)22-12-8-20(9-13-22)28-26(31)19-5-4-16-30(17-19)38(34,35)23-14-10-21(36-2)11-15-23/h3,6-15,19,29H,4-5,16-17H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKeyXLPRCKXTFJRFNY-LJQANCHMSA-N
MW578.11 g/mol
LogP4.50
Rot. Bonds8

About (3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 98054406) has the molecular formula C26H28ClN3O6S2 and a molecular weight of 578.11 g/mol. Its IUPAC name is (3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID98054406
Molecular FormulaC26H28ClN3O6S2
Molecular Weight578.11 g/mol
Exact Mass577.11
IUPAC Name(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)C2)cc1
InChIInChI=1S/C26H28ClN3O6S2/c1-18-24(27)6-3-7-25(18)29-37(32,33)22-12-8-20(9-13-22)28-26(31)19-5-4-16-30(17-19)38(34,35)23-14-10-21(36-2)11-15-23/h3,6-15,19,29H,4-5,16-17H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKeyXLPRCKXTFJRFNY-LJQANCHMSA-N
XLogP4.50
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.11
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
(3S)-N-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302135
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
1-(benzenesulfonyl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 2991035
N-(3-acetamido-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 24673336
(3S)-N-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126380777
(3R)-N-(3-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 1081678
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1081686
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99667195
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 94864360
methyl 4-[[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41301922

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 98054406) is (3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3)C2)cc1.
What is the InChIKey of (3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is XLPRCKXTFJRFNY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28ClN3O6S2/c1-18-24(27)6-3-7-25(18)29-37(32,33)22-12-8-20(9-13-22)28-26(31)19-5-4-16-30(17-19)38(34,35)23-14-10-21(36-2)11-15-23/h3,6-15,19,29H,4-5,16-17H2,1-2H3,(H,28,31)/t19-/m1/s1.
What are the key properties of (3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 578.11 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 98054406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).