(3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C22H27N3O5S — CID 40961230

IUPAC(3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccccc3)C2)cc1
InChIInChI=1S/C22H27N3O5S/c1-16(21(26)24-18-8-4-3-5-9-18)23-22(27)17-7-6-14-25(15-17)31(28,29)20-12-10-19(30-2)11-13-20/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3,(H,23,27)(H,24,26)/t16-,17-/m0/s1
InChIKeyKZJLEGDVIDUGQH-IRXDYDNUSA-N
MW445.54 g/mol
LogP2.24
Rot. Bonds7

About (3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 40961230) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID40961230
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name(3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccccc3)C2)cc1
InChIInChI=1S/C22H27N3O5S/c1-16(21(26)24-18-8-4-3-5-9-18)23-22(27)17-7-6-14-25(15-17)31(28,29)20-12-10-19(30-2)11-13-20/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3,(H,23,27)(H,24,26)/t16-,17-/m0/s1
InChIKeyKZJLEGDVIDUGQH-IRXDYDNUSA-N
XLogP2.24
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(2R)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 97263010
N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 73401775
(3R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 97038069
(3R)-1-(benzenesulfonyl)-N-[(2S)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperidine-3-carboxamide
CID 41009604
N-[1-(cycloheptylamino)-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 56737600
1-(benzenesulfonyl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 2991035
N-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414462
1-(4-methoxyphenyl)sulfonyl-N-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]piperidine-3-carboxamide
CID 71710462
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 40947216
(3R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 99130969
(3R)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6549496
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 40917737

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 40961230) is (3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccccc3)C2)cc1.
What is the InChIKey of (3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is KZJLEGDVIDUGQH-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-16(21(26)24-18-8-4-3-5-9-18)23-22(27)17-7-6-14-25(15-17)31(28,29)20-12-10-19(30-2)11-13-20/h3-5,8-13,16-17H,6-7,14-15H2,1-2H3,(H,23,27)(H,24,26)/t16-,17-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 40961230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).