(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C21H21ClN4O4S — CID 127042684

IUPAC(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN4O4S/c22-16-7-3-14(4-8-16)15-5-9-18(10-6-15)31(29,30)26-11-1-2-19(26)21(28)25-17(13-23)12-20(24)27/h3-10,17,19H,1-2,11-12H2,(H2,24,27)(H,25,28)/t17-,19-/m0/s1
InChIKeyWJJBUHDTVFKZMR-HKUYNNGSSA-N
MW460.94 g/mol
LogP2.04
Rot. Bonds7

About (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 127042684) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID127042684
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN4O4S/c22-16-7-3-14(4-8-16)15-5-9-18(10-6-15)31(29,30)26-11-1-2-19(26)21(28)25-17(13-23)12-20(24)27/h3-10,17,19H,1-2,11-12H2,(H2,24,27)(H,25,28)/t17-,19-/m0/s1
InChIKeyWJJBUHDTVFKZMR-HKUYNNGSSA-N
XLogP2.04
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 3219681
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 31143327
(2R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1442033
(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 18291458
(2R)-N-(5-chloro-2-hydroxyphenyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 8795140
(2S)-N-butyl-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 34230666
(2S)-1-(4-chlorophenyl)sulfonyl-N-cyclopropylpiperidine-2-carboxamide
CID 92887706
1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 84834429
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 127042684) is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is WJJBUHDTVFKZMR-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c22-16-7-3-14(4-8-16)15-5-9-18(10-6-15)31(29,30)26-11-1-2-19(26)21(28)25-17(13-23)12-20(24)27/h3-10,17,19H,1-2,11-12H2,(H2,24,27)(H,25,28)/t17-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 460.94 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[4-(4-chlorophenyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 127042684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).