2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide

C14H13BrFNO2S — CID 47264299

IUPAC2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2ccc(F)cc2Br)c1
InChIInChI=1S/C14H13BrFNO2S/c1-10-3-2-4-11(7-10)9-17-20(18,19)14-6-5-12(16)8-13(14)15/h2-8,17H,9H2,1H3
InChIKeyILFUKFIFHKJYDJ-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.38
Rot. Bonds4

About 2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide

2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide (PubChem CID 47264299) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
PubChem CID47264299
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2ccc(F)cc2Br)c1
InChIInChI=1S/C14H13BrFNO2S/c1-10-3-2-4-11(7-10)9-17-20(18,19)14-6-5-12(16)8-13(14)15/h2-8,17H,9H2,1H3
InChIKeyILFUKFIFHKJYDJ-UHFFFAOYSA-N
XLogP3.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-difluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47155184
2-bromo-4-fluoro-N-[(6-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 47305613
2-bromo-4-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 60823464
2-bromo-4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 63308971
4-(aminomethyl)-2-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 106996757
3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
CID 61072677
4-fluoro-2-methyl-N-[3-(3-methylphenyl)propyl]benzenesulfonamide
CID 84505251
2-bromo-N-[(4-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 51888410
3-amino-2-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 60902763
2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide
CID 61400854
2-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61022422
4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 98000683

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide (CID 47264299) is 2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide is Cc1cccc(CNS(=O)(=O)c2ccc(F)cc2Br)c1.
What is the InChIKey of 2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is ILFUKFIFHKJYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-10-3-2-4-11(7-10)9-17-20(18,19)14-6-5-12(16)8-13(14)15/h2-8,17H,9H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide?
2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 358.23 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 47264299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).