2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide

C18H20ClFN2O3S — CID 8991617

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide
SMILESCCCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20ClFN2O3S/c1-2-3-11-21-18(23)13-22(14-9-10-17(20)16(19)12-14)26(24,25)15-7-5-4-6-8-15/h4-10,12H,2-3,11,13H2,1H3,(H,21,23)
InChIKeyDGCFBMOJDWUTBM-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.59
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide (PubChem CID 8991617) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide
PubChem CID8991617
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide
SMILESCCCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20ClFN2O3S/c1-2-3-11-21-18(23)13-22(14-9-10-17(20)16(19)12-14)26(24,25)15-7-5-4-6-8-15/h4-10,12H,2-3,11,13H2,1H3,(H,21,23)
InChIKeyDGCFBMOJDWUTBM-UHFFFAOYSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide 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-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide (CID 8991617) is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide is CCCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide?
The InChIKey is DGCFBMOJDWUTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-2-3-11-21-18(23)13-22(14-9-10-17(20)16(19)12-14)26(24,25)15-7-5-4-6-8-15/h4-10,12H,2-3,11,13H2,1H3,(H,21,23).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide has a molecular weight of 398.89 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-butylacetamide is sourced from PubChem (CID 8991617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).