3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide

C14H14BrFN2O2S — CID 81432174

IUPAC3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NCc1ccc(Br)c(F)c1
InChIInChI=1S/C14H14BrFN2O2S/c1-9-2-4-11(21(17,19)20)7-14(9)18-8-10-3-5-12(15)13(16)6-10/h2-7,18H,8H2,1H3,(H2,17,19,20)
InChIKeyCSOZADHLLDJCBM-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.16
Rot. Bonds4

About 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide

3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide (PubChem CID 81432174) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
PubChem CID81432174
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NCc1ccc(Br)c(F)c1
InChIInChI=1S/C14H14BrFN2O2S/c1-9-2-4-11(21(17,19)20)7-14(9)18-8-10-3-5-12(15)13(16)6-10/h2-7,18H,8H2,1H3,(H2,17,19,20)
InChIKeyCSOZADHLLDJCBM-UHFFFAOYSA-N
XLogP3.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide (CID 81432174) is 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1NCc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide?
The InChIKey is CSOZADHLLDJCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-9-2-4-11(21(17,19)20)7-14(9)18-8-10-3-5-12(15)13(16)6-10/h2-7,18H,8H2,1H3,(H2,17,19,20).
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide?
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide has a molecular weight of 373.25 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 81432174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).