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

C14H11BrF3NO3S — CID 2210391

IUPAC3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C14H11BrF3NO3S/c1-22-13-7-6-11(8-12(13)15)23(20,21)19-10-4-2-9(3-5-10)14(16,17)18/h2-8,19H,1H3
InChIKeyGCNNBUDIDSDDHT-UHFFFAOYSA-N
MW410.21 g/mol
LogP4.28
Rot. Bonds4

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

3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 2210391) has the molecular formula C14H11BrF3NO3S and a molecular weight of 410.21 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID2210391
Molecular FormulaC14H11BrF3NO3S
Molecular Weight410.21 g/mol
Exact Mass408.96
IUPAC Name3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C14H11BrF3NO3S/c1-22-13-7-6-11(8-12(13)15)23(20,21)19-10-4-2-9(3-5-10)14(16,17)18/h2-8,19H,1H3
InChIKeyGCNNBUDIDSDDHT-UHFFFAOYSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 2210391) is 3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is GCNNBUDIDSDDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO3S/c1-22-13-7-6-11(8-12(13)15)23(20,21)19-10-4-2-9(3-5-10)14(16,17)18/h2-8,19H,1H3.
What are the key properties of 3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 410.21 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2210391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).