(3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide

C22H29N3O3S — CID 94665231

IUPAC(3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H29N3O3S/c1-18-9-11-21(12-10-18)29(27,28)24-14-13-23-22(26)20-8-5-15-25(17-20)16-19-6-3-2-4-7-19/h2-4,6-7,9-12,20,24H,5,8,13-17H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyWWDOYWYLWNJGDC-FQEVSTJZSA-N
MW415.56 g/mol
LogP2.30
Rot. Bonds8

About (3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide

(3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide (PubChem CID 94665231) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is (3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide
PubChem CID94665231
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name(3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H29N3O3S/c1-18-9-11-21(12-10-18)29(27,28)24-14-13-23-22(26)20-8-5-15-25(17-20)16-19-6-3-2-4-7-19/h2-4,6-7,9-12,20,24H,5,8,13-17H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyWWDOYWYLWNJGDC-FQEVSTJZSA-N
XLogP2.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 60579538
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
4-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672481
(3S)-1-benzyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 100777396
N-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 119916886
1-benzyl-N-methylpiperidine-3-carboxamide
CID 43918327
1-benzyl-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 43919133
1-N,1-N-dimethyl-4-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-1,4-dicarboxamide
CID 55761983
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 43930308
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
CID 5323340
(3R)-1-benzyl-N-prop-2-enylpiperidine-3-carboxamide
CID 93490114

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide (CID 94665231) is (3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of (3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide?
The InChIKey is WWDOYWYLWNJGDC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-18-9-11-21(12-10-18)29(27,28)24-14-13-23-22(26)20-8-5-15-25(17-20)16-19-6-3-2-4-7-19/h2-4,6-7,9-12,20,24H,5,8,13-17H2,1H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide?
(3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 94665231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).