4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide

C18H20ClF3N2O4S2 — CID 24556301

IUPAC4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H20ClF3N2O4S2/c1-12(2)24-29(25,26)11-14-6-4-3-5-13(14)10-23-30(27,28)17-8-7-15(19)9-16(17)18(20,21)22/h3-9,12,23-24H,10-11H2,1-2H3
InChIKeyWENVUPQOKYKYFQ-UHFFFAOYSA-N
MW484.95 g/mol
LogP3.67
Rot. Bonds8

About 4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24556301) has the molecular formula C18H20ClF3N2O4S2 and a molecular weight of 484.95 g/mol. Its IUPAC name is 4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24556301
Molecular FormulaC18H20ClF3N2O4S2
Molecular Weight484.95 g/mol
Exact Mass484.05
IUPAC Name4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H20ClF3N2O4S2/c1-12(2)24-29(25,26)11-14-6-4-3-5-13(14)10-23-30(27,28)17-8-7-15(19)9-16(17)18(20,21)22/h3-9,12,23-24H,10-11H2,1-2H3
InChIKeyWENVUPQOKYKYFQ-UHFFFAOYSA-N
XLogP3.67
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 24556301) is 4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide is CC(C)NS(=O)(=O)Cc1ccccc1CNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WENVUPQOKYKYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O4S2/c1-12(2)24-29(25,26)11-14-6-4-3-5-13(14)10-23-30(27,28)17-8-7-15(19)9-16(17)18(20,21)22/h3-9,12,23-24H,10-11H2,1-2H3.
What are the key properties of 4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 484.95 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24556301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).