N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide

C19H16BrF4NO2S2 — CID 59759970

IUPACN-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide
SMILESCC(C)Cc1c(S(=O)(=O)Nc2ccc(Br)cc2C(F)(F)F)sc2ccc(F)cc12
InChIInChI=1S/C19H16BrF4NO2S2/c1-10(2)7-14-13-9-12(21)4-6-17(13)28-18(14)29(26,27)25-16-5-3-11(20)8-15(16)19(22,23)24/h3-6,8-10,25H,7H2,1-2H3
InChIKeyXUJMPZLDXFIXIG-UHFFFAOYSA-N
MW510.37 g/mol
LogP6.82
Rot. Bonds5

About N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide

N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide (PubChem CID 59759970) has the molecular formula C19H16BrF4NO2S2 and a molecular weight of 510.37 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide
PubChem CID59759970
Molecular FormulaC19H16BrF4NO2S2
Molecular Weight510.37 g/mol
Exact Mass508.97
IUPAC NameN-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide
SMILESCC(C)Cc1c(S(=O)(=O)Nc2ccc(Br)cc2C(F)(F)F)sc2ccc(F)cc12
InChIInChI=1S/C19H16BrF4NO2S2/c1-10(2)7-14-13-9-12(21)4-6-17(13)28-18(14)29(26,27)25-16-5-3-11(20)8-15(16)19(22,23)24/h3-6,8-10,25H,7H2,1-2H3
InChIKeyXUJMPZLDXFIXIG-UHFFFAOYSA-N
XLogP6.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.37
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 24965971
5-fluoro-N-[4-fluoro-2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943437
5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
2-fluoro-N-[4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3773683
N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 10366027
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
CID 65485566
4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline
CID 106723263
2-bromo-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 107904014
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 61178655
4-bromo-N-(2-bromo-4-fluorophenyl)-2-ethylbenzenesulfonamide
CID 3369335
N-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103515406

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide (CID 59759970) is N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide is CC(C)Cc1c(S(=O)(=O)Nc2ccc(Br)cc2C(F)(F)F)sc2ccc(F)cc12.
What is the InChIKey of N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide?
The InChIKey is XUJMPZLDXFIXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF4NO2S2/c1-10(2)7-14-13-9-12(21)4-6-17(13)28-18(14)29(26,27)25-16-5-3-11(20)8-15(16)19(22,23)24/h3-6,8-10,25H,7H2,1-2H3.
What are the key properties of N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide?
N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide has a molecular weight of 510.37 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethyl)phenyl]-5-fluoro-3-(2-methylpropyl)-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 59759970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).