N-(3-bromobutyl)-1-phenylmethanesulfonamide

C11H16BrNO2S — CID 114297745

IUPACN-(3-bromobutyl)-1-phenylmethanesulfonamide
SMILESCC(Br)CCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C11H16BrNO2S/c1-10(12)7-8-13-16(14,15)9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyPMVGPJULOVHXQO-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.28
Rot. Bonds6

About N-(3-bromobutyl)-1-phenylmethanesulfonamide

N-(3-bromobutyl)-1-phenylmethanesulfonamide (PubChem CID 114297745) has the molecular formula C11H16BrNO2S and a molecular weight of 306.22 g/mol. Its IUPAC name is N-(3-bromobutyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-1-phenylmethanesulfonamide
PubChem CID114297745
Molecular FormulaC11H16BrNO2S
Molecular Weight306.22 g/mol
Exact Mass305.01
IUPAC NameN-(3-bromobutyl)-1-phenylmethanesulfonamide
SMILESCC(Br)CCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C11H16BrNO2S/c1-10(12)7-8-13-16(14,15)9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyPMVGPJULOVHXQO-UHFFFAOYSA-N
XLogP2.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.28
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-(3,3-diphenylpropyl)-1-phenylmethanesulfonamide
CID 19680983
N-(3-bromopropyl)-1-phenylmethanesulfonamide
CID 43133750
N-(2-chloropropyl)-1-phenylmethanesulfonamide
CID 65033175
N-(bromomethyl)-1-phenylmethanesulfonamide
CID 174927038
N-(5-hydroxy-3-phenylpentyl)-1-phenylmethanesulfonamide
CID 121112268
1-phenyl-N-[2-(propylamino)ethyl]methanesulfonamide
CID 55100444
N-octadecyl-1-phenylmethanesulfonamide
CID 139636949
N-(3-bromopentyl)-2-phenylethanesulfonamide
CID 113498008
N-(3-iodopropyl)-1-phenylmethanesulfonamide
CID 114504628
N-[2-(4-methylphenyl)ethyl]-1-phenylmethanesulfonamide
CID 110787220
N-(3-aminobutyl)-1-(3-methylphenyl)methanesulfonamide;hydrochloride
CID 119972396
N-(2-cyanoethyl)-1-phenylmethanesulfonamide
CID 3754480

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-(3-bromobutyl)-1-phenylmethanesulfonamide (CID 114297745) is N-(3-bromobutyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(3-bromobutyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(3-bromobutyl)-1-phenylmethanesulfonamide is CC(Br)CCNS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(3-bromobutyl)-1-phenylmethanesulfonamide?
The InChIKey is PMVGPJULOVHXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-10(12)7-8-13-16(14,15)9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3.
What are the key properties of N-(3-bromobutyl)-1-phenylmethanesulfonamide?
N-(3-bromobutyl)-1-phenylmethanesulfonamide has a molecular weight of 306.22 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 114297745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).