3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide

C15H12ClF4NO3S — CID 56765485

IUPAC3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(O)c1ccc(C(F)(F)F)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClF4NO3S/c16-12-7-11(5-6-13(12)17)25(23,24)21-8-14(22)9-1-3-10(4-2-9)15(18,19)20/h1-7,14,21-22H,8H2
InChIKeyMXXALZLDOTWRBU-UHFFFAOYSA-N
MW397.78 g/mol
LogP3.51
Rot. Bonds5

About 3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide

3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide (PubChem CID 56765485) has the molecular formula C15H12ClF4NO3S and a molecular weight of 397.78 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
PubChem CID56765485
Molecular FormulaC15H12ClF4NO3S
Molecular Weight397.78 g/mol
Exact Mass397.02
IUPAC Name3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(O)c1ccc(C(F)(F)F)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClF4NO3S/c16-12-7-11(5-6-13(12)17)25(23,24)21-8-14(22)9-1-3-10(4-2-9)15(18,19)20/h1-7,14,21-22H,8H2
InChIKeyMXXALZLDOTWRBU-UHFFFAOYSA-N
XLogP3.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
CID 53240243
1-(3-fluorophenyl)-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}methanesulfonamide
CID 56765478
3-chloro-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-2-methylbenzenesulfonamide
CID 56765483
5-chloro-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzenesulfonamide
CID 45479954
5-chloro-2-fluoro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 45479962
3-chloro-2-fluoro-N-[(1R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 46902198
3-chloro-2-fluoro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 53240237
3-chloro-4-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 56764231
3-chloro-2-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 56764230
4-fluoro-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-3-methylbenzenesulfonamide
CID 56765479
2-chloro-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)benzenesulfonamide
CID 56765480
2-chloro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 71781997

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide (CID 56765485) is 3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide is O=S(=O)(NCC(O)c1ccc(C(F)(F)F)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is MXXALZLDOTWRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4NO3S/c16-12-7-11(5-6-13(12)17)25(23,24)21-8-14(22)9-1-3-10(4-2-9)15(18,19)20/h1-7,14,21-22H,8H2.
What are the key properties of 3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 397.78 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 56765485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).