3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide

C14H10BrF4NO2S — CID 98000525

IUPAC3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(F)cc(NS(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10BrF4NO2S/c1-8-2-11(16)7-12(3-8)20-23(21,22)13-5-9(14(17,18)19)4-10(15)6-13/h2-7,20H,1H3
InChIKeyCXFOTPRNECCVSI-UHFFFAOYSA-N
MW412.20 g/mol
LogP4.72
Rot. Bonds3

About 3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide

3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 98000525) has the molecular formula C14H10BrF4NO2S and a molecular weight of 412.20 g/mol. Its IUPAC name is 3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID98000525
Molecular FormulaC14H10BrF4NO2S
Molecular Weight412.20 g/mol
Exact Mass410.96
IUPAC Name3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(F)cc(NS(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10BrF4NO2S/c1-8-2-11(16)7-12(3-8)20-23(21,22)13-5-9(14(17,18)19)4-10(15)6-13/h2-7,20H,1H3
InChIKeyCXFOTPRNECCVSI-UHFFFAOYSA-N
XLogP4.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromophenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3372952
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide
CID 175722887
4-bromo-N-(3,5-difluorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000747
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzoic acid
CID 79041528
3,5-difluoro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970283
3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 2778610
N-(4-methylsulfonylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 26950039
3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 98043421
N-[4-[(3-fluoro-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 97030412
N-[3,5-bis(trifluoromethyl)phenyl]-3,5-dichlorobenzenesulfonamide
CID 25022575
4-bromo-N-(3,5-difluorophenyl)-3-methylbenzenesulfonamide
CID 35940070
4-(1-aminoethyl)-N-(3-fluoro-5-methylphenyl)benzenesulfonamide
CID 79044635

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide (CID 98000525) is 3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide is Cc1cc(F)cc(NS(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CXFOTPRNECCVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF4NO2S/c1-8-2-11(16)7-12(3-8)20-23(21,22)13-5-9(14(17,18)19)4-10(15)6-13/h2-7,20H,1H3.
What are the key properties of 3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide?
3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 412.20 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 98000525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).