4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide

C17H20BrNO3S — CID 2840140

IUPAC4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide
SMILESCCCCOc1ccc(NS(=O)(=O)c2ccc(Br)cc2C)cc1
InChIInChI=1S/C17H20BrNO3S/c1-3-4-11-22-16-8-6-15(7-9-16)19-23(20,21)17-10-5-14(18)12-13(17)2/h5-10,12,19H,3-4,11H2,1-2H3
InChIKeyKBYIRRFIYPWKCE-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.74
Rot. Bonds7

About 4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide

4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide (PubChem CID 2840140) has the molecular formula C17H20BrNO3S and a molecular weight of 398.32 g/mol. Its IUPAC name is 4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide
PubChem CID2840140
Molecular FormulaC17H20BrNO3S
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC Name4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide
SMILESCCCCOc1ccc(NS(=O)(=O)c2ccc(Br)cc2C)cc1
InChIInChI=1S/C17H20BrNO3S/c1-3-4-11-22-16-8-6-15(7-9-16)19-23(20,21)17-10-5-14(18)12-13(17)2/h5-10,12,19H,3-4,11H2,1-2H3
InChIKeyKBYIRRFIYPWKCE-UHFFFAOYSA-N
XLogP4.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide
CID 7510434
N-[4-(butylamino)phenyl]-4-methoxy-2-methylbenzenesulfonamide
CID 112980291
methyl 5-bromo-2-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 55353268
5-bromo-2-butoxy-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17350003
5-tert-butyl-N-(4-ethoxyphenyl)-2-methylbenzenesulfonamide
CID 7938594
5-amino-N-(4-ethoxyphenyl)-2-methylbenzenesulfonamide
CID 3310244
5-bromo-N-(4-propoxyphenyl)thiophene-2-sulfonamide
CID 62328183
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
5-bromo-2-ethoxy-N-(4-ethylphenyl)benzenesulfonamide
CID 2236441
5-bromo-N-(4-cyanophenyl)-2-ethoxybenzenesulfonamide
CID 7939000
2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045
N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide
CID 91704313

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide (CID 2840140) is 4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide is CCCCOc1ccc(NS(=O)(=O)c2ccc(Br)cc2C)cc1.
What is the InChIKey of 4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide?
The InChIKey is KBYIRRFIYPWKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3S/c1-3-4-11-22-16-8-6-15(7-9-16)19-23(20,21)17-10-5-14(18)12-13(17)2/h5-10,12,19H,3-4,11H2,1-2H3.
What are the key properties of 4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide?
4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide has a molecular weight of 398.32 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-butoxyphenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 2840140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).