2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide

C13H14ClFN2O4S2 — CID 43016233

IUPAC2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide
SMILESO=C(CSc1ccc(F)c(Cl)c1)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClFN2O4S2/c14-10-5-9(1-2-11(10)15)22-6-12(18)17-13(19)16-8-3-4-23(20,21)7-8/h1-2,5,8H,3-4,6-7H2,(H2,16,17,18,19)
InChIKeyIQJYRPDNOMVOIU-UHFFFAOYSA-N
MW380.85 g/mol
LogP1.58
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide

2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide (PubChem CID 43016233) has the molecular formula C13H14ClFN2O4S2 and a molecular weight of 380.85 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide
PubChem CID43016233
Molecular FormulaC13H14ClFN2O4S2
Molecular Weight380.85 g/mol
Exact Mass380.01
IUPAC Name2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide
SMILESO=C(CSc1ccc(F)c(Cl)c1)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClFN2O4S2/c14-10-5-9(1-2-11(10)15)22-6-12(18)17-13(19)16-8-3-4-23(20,21)7-8/h1-2,5,8H,3-4,6-7H2,(H2,16,17,18,19)
InChIKeyIQJYRPDNOMVOIU-UHFFFAOYSA-N
XLogP1.58
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide 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 2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide (CID 43016233) is 2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide is O=C(CSc1ccc(F)c(Cl)c1)NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide?
The InChIKey is IQJYRPDNOMVOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4S2/c14-10-5-9(1-2-11(10)15)22-6-12(18)17-13(19)16-8-3-4-23(20,21)7-8/h1-2,5,8H,3-4,6-7H2,(H2,16,17,18,19).
What are the key properties of 2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide?
2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide has a molecular weight of 380.85 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide is sourced from PubChem (CID 43016233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).