4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C15H12Cl2F3NO5S2 — CID 67972234

IUPAC4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(CCO)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H12Cl2F3NO5S2/c16-9-1-4-14(27(23,24)6-5-22)13(7-9)21-28(25,26)10-2-3-12(17)11(8-10)15(18,19)20/h1-4,7-8,21-22H,5-6H2
InChIKeyKTMVEEAMCQCTJK-UHFFFAOYSA-N
MW478.30 g/mol
LogP3.58
Rot. Bonds6

About 4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 67972234) has the molecular formula C15H12Cl2F3NO5S2 and a molecular weight of 478.30 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID67972234
Molecular FormulaC15H12Cl2F3NO5S2
Molecular Weight478.30 g/mol
Exact Mass476.95
IUPAC Name4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(CCO)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H12Cl2F3NO5S2/c16-9-1-4-14(27(23,24)6-5-22)13(7-9)21-28(25,26)10-2-3-12(17)11(8-10)15(18,19)20/h1-4,7-8,21-22H,5-6H2
InChIKeyKTMVEEAMCQCTJK-UHFFFAOYSA-N
XLogP3.58
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 67972234) is 4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(CCO)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KTMVEEAMCQCTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3NO5S2/c16-9-1-4-14(27(23,24)6-5-22)13(7-9)21-28(25,26)10-2-3-12(17)11(8-10)15(18,19)20/h1-4,7-8,21-22H,5-6H2.
What are the key properties of 4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 478.30 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(2-hydroxyethylsulfonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67972234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).