(3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C21H27N3O5S2 — CID 125077648

IUPAC(3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)C2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-16-9-11-20(12-10-16)31(28,29)24-13-5-6-17(15-24)21(25)22-18-7-4-8-19(14-18)23(2)30(3,26)27/h4,7-12,14,17H,5-6,13,15H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyZYISCGHWSPENDC-KRWDZBQOSA-N
MW465.60 g/mol
LogP2.43
Rot. Bonds6

About (3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125077648) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is (3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125077648
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name(3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)C2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-16-9-11-20(12-10-16)31(28,29)24-13-5-6-17(15-24)21(25)22-18-7-4-8-19(14-18)23(2)30(3,26)27/h4,7-12,14,17H,5-6,13,15H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyZYISCGHWSPENDC-KRWDZBQOSA-N
XLogP2.43
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperidine-3-carboxamide
CID 133168204
1-(dimethylsulfamoyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperidine-3-carboxamide
CID 43916583
(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078458
N-(3-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863431
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
N-[3-[methyl(methylsulfonyl)amino]phenyl]cyclopentanecarboxamide
CID 56921673
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
(3S)-N-[4-(dimethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125072575
(3S)-N-(3-acetamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 38764457
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334
1-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)piperidine-3-carboxamide
CID 16863432
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 125077648) is (3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)C2)cc1.
What is the InChIKey of (3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is ZYISCGHWSPENDC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-16-9-11-20(12-10-16)31(28,29)24-13-5-6-17(15-24)21(25)22-18-7-4-8-19(14-18)23(2)30(3,26)27/h4,7-12,14,17H,5-6,13,15H2,1-3H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125077648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).