3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide

C14H12BrClFNO2S — CID 106611149

IUPAC3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H12BrClFNO2S/c1-18(9-10-4-2-3-5-14(10)17)21(19,20)11-6-7-13(16)12(15)8-11/h2-8H,9H2,1H3
InChIKeyLTTITNVNLIRQCI-UHFFFAOYSA-N
MW392.68 g/mol
LogP4.06
Rot. Bonds4

About 3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide

3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 106611149) has the molecular formula C14H12BrClFNO2S and a molecular weight of 392.68 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID106611149
Molecular FormulaC14H12BrClFNO2S
Molecular Weight392.68 g/mol
Exact Mass390.94
IUPAC Name3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H12BrClFNO2S/c1-18(9-10-4-2-3-5-14(10)17)21(19,20)11-6-7-13(16)12(15)8-11/h2-8H,9H2,1H3
InChIKeyLTTITNVNLIRQCI-UHFFFAOYSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide (CID 106611149) is 3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide is CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is LTTITNVNLIRQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFNO2S/c1-18(9-10-4-2-3-5-14(10)17)21(19,20)11-6-7-13(16)12(15)8-11/h2-8H,9H2,1H3.
What are the key properties of 3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide?
3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 392.68 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 106611149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).