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

C15H16Cl2N4O4S — CID 127039716

IUPAC(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H16Cl2N4O4S/c16-11-4-3-10(7-12(11)17)26(24,25)21-5-1-2-13(21)15(23)20-9(8-18)6-14(19)22/h3-4,7,9,13H,1-2,5-6H2,(H2,19,22)(H,20,23)/t9-,13-/m0/s1
InChIKeyFIYQZLXSNYWDBU-ZANVPECISA-N
MW419.29 g/mol
LogP1.03
Rot. Bonds6

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

(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 127039716) has the molecular formula C15H16Cl2N4O4S and a molecular weight of 419.29 g/mol. Its IUPAC name is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID127039716
Molecular FormulaC15H16Cl2N4O4S
Molecular Weight419.29 g/mol
Exact Mass418.03
IUPAC Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H16Cl2N4O4S/c16-11-4-3-10(7-12(11)17)26(24,25)21-5-1-2-13(21)15(23)20-9(8-18)6-14(19)22/h3-4,7,9,13H,1-2,5-6H2,(H2,19,22)(H,20,23)/t9-,13-/m0/s1
InChIKeyFIYQZLXSNYWDBU-ZANVPECISA-N
XLogP1.03
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 127039716) is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide is N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is FIYQZLXSNYWDBU-ZANVPECISA-N. The full InChI is InChI=1S/C15H16Cl2N4O4S/c16-11-4-3-10(7-12(11)17)26(24,25)21-5-1-2-13(21)15(23)20-9(8-18)6-14(19)22/h3-4,7,9,13H,1-2,5-6H2,(H2,19,22)(H,20,23)/t9-,13-/m0/s1.
What are the key properties of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 419.29 g/mol, XLogP of 1.03, 6 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-(3,4-dichlorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 127039716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).