N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide

C15H11ClF5NO3S — CID 166232776

IUPACN-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC(O)(c1ccc(Cl)cc1)C(F)(F)F)c1ccc(F)c(F)c1
InChIInChI=1S/C15H11ClF5NO3S/c16-10-3-1-9(2-4-10)14(23,15(19,20)21)8-22-26(24,25)11-5-6-12(17)13(18)7-11/h1-7,22-23H,8H2
InChIKeyZWNDRLBDKUDNAX-UHFFFAOYSA-N
MW415.77 g/mol
LogP3.35
Rot. Bonds5

About N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide

N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide (PubChem CID 166232776) has the molecular formula C15H11ClF5NO3S and a molecular weight of 415.77 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide
PubChem CID166232776
Molecular FormulaC15H11ClF5NO3S
Molecular Weight415.77 g/mol
Exact Mass415.01
IUPAC NameN-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC(O)(c1ccc(Cl)cc1)C(F)(F)F)c1ccc(F)c(F)c1
InChIInChI=1S/C15H11ClF5NO3S/c16-10-3-1-9(2-4-10)14(23,15(19,20)21)8-22-26(24,25)11-5-6-12(17)13(18)7-11/h1-7,22-23H,8H2
InChIKeyZWNDRLBDKUDNAX-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.77
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498080
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 95367420
3,4-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3520155
2,4-difluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498039
N-[2-(4-chlorophenyl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
CID 110291564
3,4-difluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzenesulfonamide
CID 90501120
2-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498025
N-[2-(4-chlorophenyl)-2-hydroxypropyl]-4-ethylbenzenesulfonamide
CID 110291567
N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide
CID 106146125
N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide
CID 106251271
4-fluoro-N-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 110291434
3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide
CID 97355097

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide (CID 166232776) is N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide is O=S(=O)(NCC(O)(c1ccc(Cl)cc1)C(F)(F)F)c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is ZWNDRLBDKUDNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF5NO3S/c16-10-3-1-9(2-4-10)14(23,15(19,20)21)8-22-26(24,25)11-5-6-12(17)13(18)7-11/h1-7,22-23H,8H2.
What are the key properties of N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide?
N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 415.77 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 166232776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).