2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide

C16H18BrNO2S — CID 55573437

IUPAC2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H18BrNO2S/c1-13-9-10-16(15(17)12-13)21(19,20)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3
InChIKeyZLUUFAJSKDZACC-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.67
Rot. Bonds6

About 2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide

2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide (PubChem CID 55573437) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
PubChem CID55573437
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H18BrNO2S/c1-13-9-10-16(15(17)12-13)21(19,20)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3
InChIKeyZLUUFAJSKDZACC-UHFFFAOYSA-N
XLogP3.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.67
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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Related Compounds

2,5-dimethyl-N-(3-phenylpropyl)benzenesulfonamide
CID 2439946
2-amino-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 60905949
2-bromo-4-methyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 37265711
2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486665
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
2-(methylamino)-N-(3-phenylpropyl)benzenesulfonamide
CID 62145986
2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide
CID 19680947
methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate
CID 43423584
2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235685
4-fluoro-2-methyl-N-[3-(3-methylphenyl)propyl]benzenesulfonamide
CID 84505251
2-amino-5-bromo-N-(3-phenylpropyl)pyridine-3-sulfonamide
CID 62146514
2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide (CID 55573437) is 2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCc2ccccc2)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide?
The InChIKey is ZLUUFAJSKDZACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-13-9-10-16(15(17)12-13)21(19,20)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3.
What are the key properties of 2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide?
2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide has a molecular weight of 368.30 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 55573437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).