(3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide

C21H25N3O5S — CID 41129510

IUPAC(3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C21H25N3O5S/c1-29-18-11-9-17(10-12-18)23-20(25)14-22-21(26)16-6-5-13-24(15-16)30(27,28)19-7-3-2-4-8-19/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,22,26)(H,23,25)/t16-/m1/s1
InChIKeyVJLTYFFMVZMTRS-MRXNPFEDSA-N
MW431.51 g/mol
LogP1.85
Rot. Bonds7

About (3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide

(3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide (PubChem CID 41129510) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is (3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
PubChem CID41129510
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name(3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C21H25N3O5S/c1-29-18-11-9-17(10-12-18)23-20(25)14-22-21(26)16-6-5-13-24(15-16)30(27,28)19-7-3-2-4-8-19/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,22,26)(H,23,25)/t16-/m1/s1
InChIKeyVJLTYFFMVZMTRS-MRXNPFEDSA-N
XLogP1.85
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 41129511
1-(benzenesulfonyl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 2991035
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 9302223
(3R)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41091084
(3R)-N-(2-amino-2-oxoethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9297102
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
methyl 4-[[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41301922
(3R)-1-(4-methoxyphenyl)sulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 9207700
1-[4-[4-(4-methoxyphenoxy)butanoylamino]phenyl]sulfonylpiperidine-3-carboxylic acid
CID 42931170
(3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 40961230
(3S)-N-[(2R)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 97263010

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide (CID 41129510) is (3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide is COc1ccc(NC(=O)CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of (3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide?
The InChIKey is VJLTYFFMVZMTRS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-29-18-11-9-17(10-12-18)23-20(25)14-22-21(26)16-6-5-13-24(15-16)30(27,28)19-7-3-2-4-8-19/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,22,26)(H,23,25)/t16-/m1/s1.
What are the key properties of (3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide?
(3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide is sourced from PubChem (CID 41129510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).