4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C16H16ClF3N2O4S2 — CID 17477625

IUPAC4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H16ClF3N2O4S2/c1-10(2)21-27(23,24)12-5-3-11(4-6-12)22-28(25,26)13-7-8-15(17)14(9-13)16(18,19)20/h3-10,21-22H,1-2H3
InChIKeyQMRIFXWBBMWGEJ-UHFFFAOYSA-N
MW456.90 g/mol
LogP3.85
Rot. Bonds6

About 4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 17477625) has the molecular formula C16H16ClF3N2O4S2 and a molecular weight of 456.90 g/mol. Its IUPAC name is 4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID17477625
Molecular FormulaC16H16ClF3N2O4S2
Molecular Weight456.90 g/mol
Exact Mass456.02
IUPAC Name4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H16ClF3N2O4S2/c1-10(2)21-27(23,24)12-5-3-11(4-6-12)22-28(25,26)13-7-8-15(17)14(9-13)16(18,19)20/h3-10,21-22H,1-2H3
InChIKeyQMRIFXWBBMWGEJ-UHFFFAOYSA-N
XLogP3.85
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 9150144
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CID 57378321
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CID 3899814
CID 3899814
CID 765332
CID 765332
CID 852200
CID 852200
CID 57377343
CID 57377343
CID 57378872
CID 57378872
CID 1321128
CID 1321128
CID 2241228
CID 2241228
CID 2241231
CID 2241231
CID 1476871
CID 1476871
CID 2730924
CID 2730924

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 17477625) is 4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QMRIFXWBBMWGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O4S2/c1-10(2)21-27(23,24)12-5-3-11(4-6-12)22-28(25,26)13-7-8-15(17)14(9-13)16(18,19)20/h3-10,21-22H,1-2H3.
What are the key properties of 4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 456.90 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 17477625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).