(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C15H16ClN3OS — CID 86692780

IUPAC(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccc(Cl)cc3)CN2)CC1
InChIInChI=1S/C15H16ClN3OS/c16-10-1-3-11(4-2-10)21-12-7-13(18-8-12)14(20)19-15(9-17)5-6-15/h1-4,12-13,18H,5-8H2,(H,19,20)/t12-,13+/m1/s1
InChIKeySGMGXCBDDIMXPI-OLZOCXBDSA-N
MW321.83 g/mol
LogP2.33
Rot. Bonds4

About (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 86692780) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID86692780
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccc(Cl)cc3)CN2)CC1
InChIInChI=1S/C15H16ClN3OS/c16-10-1-3-11(4-2-10)21-12-7-13(18-8-12)14(20)19-15(9-17)5-6-15/h1-4,12-13,18H,5-8H2,(H,19,20)/t12-,13+/m1/s1
InChIKeySGMGXCBDDIMXPI-OLZOCXBDSA-N
XLogP2.33
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 86692780) is (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccc(Cl)cc3)CN2)CC1.
What is the InChIKey of (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is SGMGXCBDDIMXPI-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c16-10-1-3-11(4-2-10)21-12-7-13(18-8-12)14(20)19-15(9-17)5-6-15/h1-4,12-13,18H,5-8H2,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 321.83 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 86692780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).