3-bromo-N-(3-chlorobutyl)benzenesulfonamide

C10H13BrClNO2S — CID 65033049

IUPAC3-bromo-N-(3-chlorobutyl)benzenesulfonamide
SMILESCC(Cl)CCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H13BrClNO2S/c1-8(12)5-6-13-16(14,15)10-4-2-3-9(11)7-10/h2-4,7-8,13H,5-6H2,1H3
InChIKeyOMDGJJIKRRANSQ-UHFFFAOYSA-N
MW326.64 g/mol
LogP2.74
Rot. Bonds5

About 3-bromo-N-(3-chlorobutyl)benzenesulfonamide

3-bromo-N-(3-chlorobutyl)benzenesulfonamide (PubChem CID 65033049) has the molecular formula C10H13BrClNO2S and a molecular weight of 326.64 g/mol. Its IUPAC name is 3-bromo-N-(3-chlorobutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(3-chlorobutyl)benzenesulfonamide
PubChem CID65033049
Molecular FormulaC10H13BrClNO2S
Molecular Weight326.64 g/mol
Exact Mass324.95
IUPAC Name3-bromo-N-(3-chlorobutyl)benzenesulfonamide
SMILESCC(Cl)CCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H13BrClNO2S/c1-8(12)5-6-13-16(14,15)10-4-2-3-9(11)7-10/h2-4,7-8,13H,5-6H2,1H3
InChIKeyOMDGJJIKRRANSQ-UHFFFAOYSA-N
XLogP2.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.64
LogP ≤ 52.74
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

3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide
CID 113430481
N-(2-aminoethyl)-3-bromobenzenesulfonamide;hydrochloride
CID 119960213
3-bromo-N-hexylbenzenesulfonamide
CID 31481292
3-bromo-N-(3-cyanopropyl)benzenesulfonamide
CID 62665683
3-[(3-bromophenyl)sulfonylamino]-N-(3-methylbutan-2-yl)propanamide
CID 55376365
3-bromo-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 7514376
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 115763681
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419
3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64642680
3-[(3-bromophenyl)sulfonylamino]propanamide
CID 60639037

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-chlorobutyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(3-chlorobutyl)benzenesulfonamide (CID 65033049) is 3-bromo-N-(3-chlorobutyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(3-chlorobutyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(3-chlorobutyl)benzenesulfonamide is CC(Cl)CCNS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(3-chlorobutyl)benzenesulfonamide?
The InChIKey is OMDGJJIKRRANSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO2S/c1-8(12)5-6-13-16(14,15)10-4-2-3-9(11)7-10/h2-4,7-8,13H,5-6H2,1H3.
What are the key properties of 3-bromo-N-(3-chlorobutyl)benzenesulfonamide?
3-bromo-N-(3-chlorobutyl)benzenesulfonamide has a molecular weight of 326.64 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-chlorobutyl)benzenesulfonamide is sourced from PubChem (CID 65033049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).