3-bromo-N-butyl-4-methylbenzenesulfonamide

C11H16BrNO2S — CID 7213297

IUPAC3-bromo-N-butyl-4-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C11H16BrNO2S/c1-3-4-7-13-16(14,15)10-6-5-9(2)11(12)8-10/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyCKNIVAHVDJSPNA-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.84
Rot. Bonds5

About 3-bromo-N-butyl-4-methylbenzenesulfonamide

3-bromo-N-butyl-4-methylbenzenesulfonamide (PubChem CID 7213297) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 3-bromo-N-butyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-butyl-4-methylbenzenesulfonamide
PubChem CID7213297
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name3-bromo-N-butyl-4-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C11H16BrNO2S/c1-3-4-7-13-16(14,15)10-6-5-9(2)11(12)8-10/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyCKNIVAHVDJSPNA-UHFFFAOYSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-butyl-4-methylbenzenesulfonamide (CID 7213297) is 3-bromo-N-butyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-butyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-butyl-4-methylbenzenesulfonamide is CCCCNS(=O)(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-butyl-4-methylbenzenesulfonamide?
The InChIKey is CKNIVAHVDJSPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-3-4-7-13-16(14,15)10-6-5-9(2)11(12)8-10/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 3-bromo-N-butyl-4-methylbenzenesulfonamide?
3-bromo-N-butyl-4-methylbenzenesulfonamide has a molecular weight of 306.23 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 7213297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).