N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide

C13H28ClNO2S — CID 18736055

IUPACN-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide
SMILESCCCCN(CCC(C)(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C13H28ClNO2S/c1-5-6-10-15(11-8-13(2,3)4)18(16,17)12-7-9-14/h5-12H2,1-4H3
InChIKeyJYGYNKTWKPLXBF-UHFFFAOYSA-N
MW297.89 g/mol
LogP3.48
Rot. Bonds9

About N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide

N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide (PubChem CID 18736055) has the molecular formula C13H28ClNO2S and a molecular weight of 297.89 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide
PubChem CID18736055
Molecular FormulaC13H28ClNO2S
Molecular Weight297.89 g/mol
Exact Mass297.15
IUPAC NameN-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide
SMILESCCCCN(CCC(C)(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C13H28ClNO2S/c1-5-6-10-15(11-8-13(2,3)4)18(16,17)12-7-9-14/h5-12H2,1-4H3
InChIKeyJYGYNKTWKPLXBF-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.89
LogP ≤ 53.48
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 N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide?
The IUPAC name of N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide (CID 18736055) is N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide.
What is the SMILES notation for N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide?
The canonical SMILES for N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide is CCCCN(CCC(C)(C)C)S(=O)(=O)CCCCl.
What is the InChIKey of N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide?
The InChIKey is JYGYNKTWKPLXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClNO2S/c1-5-6-10-15(11-8-13(2,3)4)18(16,17)12-7-9-14/h5-12H2,1-4H3.
What are the key properties of N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide?
N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide has a molecular weight of 297.89 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide is sourced from PubChem (CID 18736055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).