(3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C21H23N3O4S — CID 9261324

IUPAC(3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1
InChIInChI=1S/C21H23N3O4S/c1-28-19-8-10-20(11-9-19)29(26,27)24-14-2-3-17(15-24)21(25)23-18-6-4-16(5-7-18)12-13-22/h4-11,17H,2-3,12,14-15H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyNNYJZTILWLGNRS-QGZVFWFLSA-N
MW413.50 g/mol
LogP2.80
Rot. Bonds6

About (3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 9261324) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID9261324
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1
InChIInChI=1S/C21H23N3O4S/c1-28-19-8-10-20(11-9-19)29(26,27)24-14-2-3-17(15-24)21(25)23-18-6-4-16(5-7-18)12-13-22/h4-11,17H,2-3,12,14-15H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyNNYJZTILWLGNRS-QGZVFWFLSA-N
XLogP2.80
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(4-methoxyphenyl)sulfonyl-N-(4-propylphenyl)piperidine-3-carboxamide
CID 9225422
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
(3R)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 39279777
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
1-(benzenesulfonyl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 2991035
N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50946331
methyl 4-[[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41301922
(3S)-1-[4-(dimethylsulfamoyl)phenyl]sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1456755
(3R)-N-(4-carbamoylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9207182
N-(3-cyanophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 51219116
(3S)-N-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126380777
(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 81120949

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 9261324) is (3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1.
What is the InChIKey of (3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is NNYJZTILWLGNRS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-28-19-8-10-20(11-9-19)29(26,27)24-14-2-3-17(15-24)21(25)23-18-6-4-16(5-7-18)12-13-22/h4-11,17H,2-3,12,14-15H2,1H3,(H,23,25)/t17-/m1/s1.
What are the key properties of (3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 9261324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).