4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide

C11H14BrCl2NO2S — CID 107868413

IUPAC4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide
SMILESCCC(CCl)(CCl)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrCl2NO2S/c1-2-11(7-13,8-14)15-18(16,17)10-5-3-9(12)4-6-10/h3-6,15H,2,7-8H2,1H3
InChIKeyYXFBZHHYNDPJGP-UHFFFAOYSA-N
MW375.12 g/mol
LogP3.35
Rot. Bonds6

About 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide

4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide (PubChem CID 107868413) has the molecular formula C11H14BrCl2NO2S and a molecular weight of 375.12 g/mol. Its IUPAC name is 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide
PubChem CID107868413
Molecular FormulaC11H14BrCl2NO2S
Molecular Weight375.12 g/mol
Exact Mass372.93
IUPAC Name4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide
SMILESCCC(CCl)(CCl)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrCl2NO2S/c1-2-11(7-13,8-14)15-18(16,17)10-5-3-9(12)4-6-10/h3-6,15H,2,7-8H2,1H3
InChIKeyYXFBZHHYNDPJGP-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.12
LogP ≤ 53.35
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

4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042475
4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide
CID 65032275
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79806712
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide
CID 114011015
N-(3-ethylpentan-3-yl)-4-hydrazinylbenzenesulfonamide
CID 65042690
3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 115329475
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 107868301
N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867232
N-(3-ethylpentan-3-yl)-4-(propylamino)benzenesulfonamide
CID 65042766
4-bromo-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 61128073
N-[3-(aminomethyl)pentan-3-yl]benzenesulfonamide;hydrochloride
CID 119981214

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide (CID 107868413) is 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide is CCC(CCl)(CCl)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide?
The InChIKey is YXFBZHHYNDPJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrCl2NO2S/c1-2-11(7-13,8-14)15-18(16,17)10-5-3-9(12)4-6-10/h3-6,15H,2,7-8H2,1H3.
What are the key properties of 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide?
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide has a molecular weight of 375.12 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 107868413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).