3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide

C12H17BrClNO2S — CID 65031243

IUPAC3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(CCl)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H17BrClNO2S/c1-9(2)6-11(8-14)15-18(16,17)12-5-3-4-10(13)7-12/h3-5,7,9,11,15H,6,8H2,1-2H3
InChIKeyKNMIDUJNXWKVSJ-UHFFFAOYSA-N
MW354.70 g/mol
LogP3.38
Rot. Bonds6

About 3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide

3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide (PubChem CID 65031243) has the molecular formula C12H17BrClNO2S and a molecular weight of 354.70 g/mol. Its IUPAC name is 3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide
PubChem CID65031243
Molecular FormulaC12H17BrClNO2S
Molecular Weight354.70 g/mol
Exact Mass352.99
IUPAC Name3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(CCl)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H17BrClNO2S/c1-9(2)6-11(8-14)15-18(16,17)12-5-3-4-10(13)7-12/h3-5,7,9,11,15H,6,8H2,1-2H3
InChIKeyKNMIDUJNXWKVSJ-UHFFFAOYSA-N
XLogP3.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.70
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide (CID 65031243) is 3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide is CC(C)CC(CCl)NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is KNMIDUJNXWKVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO2S/c1-9(2)6-11(8-14)15-18(16,17)12-5-3-4-10(13)7-12/h3-5,7,9,11,15H,6,8H2,1-2H3.
What are the key properties of 3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide?
3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 354.70 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-chloro-4-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 65031243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).