N-(3-bromobutyl)-2-methylbenzenesulfonamide

C11H16BrNO2S — CID 114297703

IUPACN-(3-bromobutyl)-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCCC(C)Br
InChIInChI=1S/C11H16BrNO2S/c1-9-5-3-4-6-11(9)16(14,15)13-8-7-10(2)12/h3-6,10,13H,7-8H2,1-2H3
InChIKeyRJIZGMMXLDFXNM-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.45
Rot. Bonds5

About N-(3-bromobutyl)-2-methylbenzenesulfonamide

N-(3-bromobutyl)-2-methylbenzenesulfonamide (PubChem CID 114297703) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is N-(3-bromobutyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-2-methylbenzenesulfonamide
PubChem CID114297703
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC NameN-(3-bromobutyl)-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCCC(C)Br
InChIInChI=1S/C11H16BrNO2S/c1-9-5-3-4-6-11(9)16(14,15)13-8-7-10(2)12/h3-6,10,13H,7-8H2,1-2H3
InChIKeyRJIZGMMXLDFXNM-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271815
N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 114297627
N-(2-ethylsulfonylethyl)-2-methylbenzenesulfonamide
CID 103721105
2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate
CID 86744340
N-(3-iodopropyl)-2-methylbenzenesulfonamide
CID 114504608
2-methyl-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 115671966
N-[2-(2,6-dimethyl-N-methylsulfonylanilino)ethyl]-2-methylbenzenesulfonamide
CID 113069089
2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide
CID 114297785
N-butan-2-yl-N-[2-[(2-methylphenyl)sulfonylamino]ethyl]acetamide
CID 113052766
2-[(2-methylphenyl)sulfonylamino]ethylurea
CID 83118355
2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716521
N-(6-chlorohexyl)-2-methylbenzenesulfonamide
CID 107849171

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-2-methylbenzenesulfonamide?
The IUPAC name of N-(3-bromobutyl)-2-methylbenzenesulfonamide (CID 114297703) is N-(3-bromobutyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-bromobutyl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-(3-bromobutyl)-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)NCCC(C)Br.
What is the InChIKey of N-(3-bromobutyl)-2-methylbenzenesulfonamide?
The InChIKey is RJIZGMMXLDFXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-9-5-3-4-6-11(9)16(14,15)13-8-7-10(2)12/h3-6,10,13H,7-8H2,1-2H3.
What are the key properties of N-(3-bromobutyl)-2-methylbenzenesulfonamide?
N-(3-bromobutyl)-2-methylbenzenesulfonamide has a molecular weight of 306.23 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114297703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).