N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide

C15H13BrF3NO4S — CID 2810431

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C15H13BrF3NO4S/c1-23-13-6-4-10(8-14(13)24-2)25(21,22)20-9-3-5-12(16)11(7-9)15(17,18)19/h3-8,20H,1-2H3
InChIKeyFVMDDKAUXULFJX-UHFFFAOYSA-N
MW440.24 g/mol
LogP4.29
Rot. Bonds5

About N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 2810431) has the molecular formula C15H13BrF3NO4S and a molecular weight of 440.24 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID2810431
Molecular FormulaC15H13BrF3NO4S
Molecular Weight440.24 g/mol
Exact Mass438.97
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C15H13BrF3NO4S/c1-23-13-6-4-10(8-14(13)24-2)25(21,22)20-9-3-5-12(16)11(7-9)15(17,18)19/h3-8,20H,1-2H3
InChIKeyFVMDDKAUXULFJX-UHFFFAOYSA-N
XLogP4.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide (CID 2810431) is N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is FVMDDKAUXULFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO4S/c1-23-13-6-4-10(8-14(13)24-2)25(21,22)20-9-3-5-12(16)11(7-9)15(17,18)19/h3-8,20H,1-2H3.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 440.24 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 2810431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).