3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide

C13H19BrClNO2S — CID 81488575

IUPAC3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cc(CCl)cc(Br)c1C
InChIInChI=1S/C13H19BrClNO2S/c1-4-5-6-16(3)19(17,18)13-8-11(9-15)7-12(14)10(13)2/h7-8H,4-6,9H2,1-3H3
InChIKeyQTYNPMJSCOFRIL-UHFFFAOYSA-N
MW368.72 g/mol
LogP3.92
Rot. Bonds6

About 3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide

3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide (PubChem CID 81488575) has the molecular formula C13H19BrClNO2S and a molecular weight of 368.72 g/mol. Its IUPAC name is 3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide
PubChem CID81488575
Molecular FormulaC13H19BrClNO2S
Molecular Weight368.72 g/mol
Exact Mass367.00
IUPAC Name3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cc(CCl)cc(Br)c1C
InChIInChI=1S/C13H19BrClNO2S/c1-4-5-6-16(3)19(17,18)13-8-11(9-15)7-12(14)10(13)2/h7-8H,4-6,9H2,1-3H3
InChIKeyQTYNPMJSCOFRIL-UHFFFAOYSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.72
LogP ≤ 53.92
H-Bond Donors ≤ 50
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-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide (CID 81488575) is 3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1cc(CCl)cc(Br)c1C.
What is the InChIKey of 3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide?
The InChIKey is QTYNPMJSCOFRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2S/c1-4-5-6-16(3)19(17,18)13-8-11(9-15)7-12(14)10(13)2/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide?
3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide has a molecular weight of 368.72 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 81488575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).