(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide

C21H27N3O6S2 — CID 100800715

IUPAC(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide
SMILESCNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1
InChIInChI=1S/C21H27N3O6S2/c1-15-6-9-19(31(26,27)22-2)13-20(15)23-21(25)16-5-4-12-24(14-16)32(28,29)18-10-7-17(30-3)8-11-18/h6-11,13,16,22H,4-5,12,14H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyYNEIMVCIWXWOEC-INIZCTEOSA-N
MW481.60 g/mol
LogP1.95
Rot. Bonds7

About (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide

(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 100800715) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide
PubChem CID100800715
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Name(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide
SMILESCNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1
InChIInChI=1S/C21H27N3O6S2/c1-15-6-9-19(31(26,27)22-2)13-20(15)23-21(25)16-5-4-12-24(14-16)32(28,29)18-10-7-17(30-3)8-11-18/h6-11,13,16,22H,4-5,12,14H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyYNEIMVCIWXWOEC-INIZCTEOSA-N
XLogP1.95
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluoro-4-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414147
(3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100795906
N-(3-acetamido-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 24673336
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151849
(3R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078448
N-(2-chloro-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 24685730
N-(5-bromo-2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55906809
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133159453
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28549881

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide (CID 100800715) is (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide is CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide?
The InChIKey is YNEIMVCIWXWOEC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-15-6-9-19(31(26,27)22-2)13-20(15)23-21(25)16-5-4-12-24(14-16)32(28,29)18-10-7-17(30-3)8-11-18/h6-11,13,16,22H,4-5,12,14H2,1-3H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide?
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 100800715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).