(3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C21H24ClN3O5S — CID 125049805

IUPAC(3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1Cl
InChIInChI=1S/C21H24ClN3O5S/c1-30-19-9-8-17(12-18(19)22)31(28,29)25-10-2-3-15(13-25)21(27)24-16-6-4-14(5-7-16)11-20(23)26/h4-9,12,15H,2-3,10-11,13H2,1H3,(H2,23,26)(H,24,27)/t15-/m0/s1
InChIKeySDWDNABZIDFOKT-HNNXBMFYSA-N
MW465.96 g/mol
LogP2.42
Rot. Bonds7

About (3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125049805) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is (3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125049805
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name(3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1Cl
InChIInChI=1S/C21H24ClN3O5S/c1-30-19-9-8-17(12-18(19)22)31(28,29)25-10-2-3-15(13-25)21(27)24-16-6-4-14(5-7-16)11-20(23)26/h4-9,12,15H,2-3,10-11,13H2,1H3,(H2,23,26)(H,24,27)/t15-/m0/s1
InChIKeySDWDNABZIDFOKT-HNNXBMFYSA-N
XLogP2.42
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1081686
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
(3R)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 39279777
ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302723
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 5201160
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302602
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549955
ethyl 2-[4-[[1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 133159617
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 126397163
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 126398428
(3R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-3-carboxamide
CID 38708605

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 125049805) is (3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1Cl.
What is the InChIKey of (3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is SDWDNABZIDFOKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-30-19-9-8-17(12-18(19)22)31(28,29)25-10-2-3-15(13-25)21(27)24-16-6-4-14(5-7-16)11-20(23)26/h4-9,12,15H,2-3,10-11,13H2,1H3,(H2,23,26)(H,24,27)/t15-/m0/s1.
What are the key properties of (3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 465.96 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125049805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).