N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide

C15H13BrF3NO3S — CID 169370825

IUPACN-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCOc1c(Br)cc(NS(=O)(=O)c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C15H13BrF3NO3S/c1-9-3-5-11(6-4-9)24(21,22)20-10-7-12(15(17,18)19)14(23-2)13(16)8-10/h3-8,20H,1-2H3
InChIKeyKSOOHVGMVJCVRK-UHFFFAOYSA-N
MW424.24 g/mol
LogP4.59
Rot. Bonds4

About N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide

N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 169370825) has the molecular formula C15H13BrF3NO3S and a molecular weight of 424.24 g/mol. Its IUPAC name is N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID169370825
Molecular FormulaC15H13BrF3NO3S
Molecular Weight424.24 g/mol
Exact Mass422.98
IUPAC NameN-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCOc1c(Br)cc(NS(=O)(=O)c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C15H13BrF3NO3S/c1-9-3-5-11(6-4-9)24(21,22)20-10-7-12(15(17,18)19)14(23-2)13(16)8-10/h3-8,20H,1-2H3
InChIKeyKSOOHVGMVJCVRK-UHFFFAOYSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 3858047
3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 39361432
N-(4-bromo-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169369936
N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370041
N-(2,4-dibromo-6-chloro-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169370736
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169369956
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbenzenesulfonamide
CID 3706332
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methylbenzenesulfonamide
CID 22203485
3-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 1345813
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977
N-(4-bromo-3,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 169370356

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide (CID 169370825) is N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide is COc1c(Br)cc(NS(=O)(=O)c2ccc(C)cc2)cc1C(F)(F)F.
What is the InChIKey of N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is KSOOHVGMVJCVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO3S/c1-9-3-5-11(6-4-9)24(21,22)20-10-7-12(15(17,18)19)14(23-2)13(16)8-10/h3-8,20H,1-2H3.
What are the key properties of N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 424.24 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169370825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).