N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide

C14H11ClF3NO3S2 — CID 2819823

IUPACN-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClF3NO3S2/c1-23(20,11-8-6-10(15)7-9-11)19-24(21,22)13-5-3-2-4-12(13)14(16,17)18/h2-9H,1H3
InChIKeyNWKBEWKPKYZCQL-UHFFFAOYSA-N
MW397.83 g/mol
LogP4.20
Rot. Bonds3

About N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide

N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 2819823) has the molecular formula C14H11ClF3NO3S2 and a molecular weight of 397.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID2819823
Molecular FormulaC14H11ClF3NO3S2
Molecular Weight397.83 g/mol
Exact Mass396.98
IUPAC NameN-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClF3NO3S2/c1-23(20,11-8-6-10(15)7-9-11)19-24(21,22)13-5-3-2-4-12(13)14(16,17)18/h2-9H,1H3
InChIKeyNWKBEWKPKYZCQL-UHFFFAOYSA-N
XLogP4.20
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide (CID 2819823) is N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide is CS(=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NWKBEWKPKYZCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO3S2/c1-23(20,11-8-6-10(15)7-9-11)19-24(21,22)13-5-3-2-4-12(13)14(16,17)18/h2-9H,1H3.
What are the key properties of N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide?
N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 397.83 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2819823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).