(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane

C14H16ClFN2O3S — CID 159674800

IUPAC(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane
SMILESCC(=O)C(=O)N1CC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1.S
InChIInChI=1S/C14H14ClFN2O3.H2S/c1-8(19)14(21)18-5-4-9(7-18)13(20)17-10-2-3-12(16)11(15)6-10;/h2-3,6,9H,4-5,7H2,1H3,(H,17,20);1H2/t9-;/m0./s1
InChIKeyMULRWSHIOCXNHY-FVGYRXGTSA-N
MW346.81 g/mol
LogP1.97
Rot. Bonds3

About (3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane

(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane (PubChem CID 159674800) has the molecular formula C14H16ClFN2O3S and a molecular weight of 346.81 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane
PubChem CID159674800
Molecular FormulaC14H16ClFN2O3S
Molecular Weight346.81 g/mol
Exact Mass346.06
IUPAC Name(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane
SMILESCC(=O)C(=O)N1CC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1.S
InChIInChI=1S/C14H14ClFN2O3.H2S/c1-8(19)14(21)18-5-4-9(7-18)13(20)17-10-2-3-12(16)11(15)6-10;/h2-3,6,9H,4-5,7H2,1H3,(H,17,20);1H2/t9-;/m0./s1
InChIKeyMULRWSHIOCXNHY-FVGYRXGTSA-N
XLogP1.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide
CID 159674801
N-(3-chloro-4-fluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31789168
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
2-[4-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976184
1-(3-aminopropanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119325792
1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120500954
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
1-(4-acetylphenyl)sulfonyl-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 26695995
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447116
(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 129208964
1-[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]piperidine-4-carboxamide
CID 44902219
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 155637010

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane?
The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane (CID 159674800) is (3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane.
What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane?
The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane is CC(=O)C(=O)N1CC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1.S.
What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane?
The InChIKey is MULRWSHIOCXNHY-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H14ClFN2O3.H2S/c1-8(19)14(21)18-5-4-9(7-18)13(20)17-10-2-3-12(16)11(15)6-10;/h2-3,6,9H,4-5,7H2,1H3,(H,17,20);1H2/t9-;/m0./s1.
What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane?
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane has a molecular weight of 346.81 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane is sourced from PubChem (CID 159674800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).