3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide

C13H28ClNO2S — CID 18735557

IUPAC3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide
SMILESCC(C)CN(CCC(C)(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C13H28ClNO2S/c1-12(2)11-15(9-7-13(3,4)5)18(16,17)10-6-8-14/h12H,6-11H2,1-5H3
InChIKeyBHWRCLVRUGIWKL-UHFFFAOYSA-N
MW297.89 g/mol
LogP3.34
Rot. Bonds8

About 3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide

3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide (PubChem CID 18735557) has the molecular formula C13H28ClNO2S and a molecular weight of 297.89 g/mol. Its IUPAC name is 3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide
PubChem CID18735557
Molecular FormulaC13H28ClNO2S
Molecular Weight297.89 g/mol
Exact Mass297.15
IUPAC Name3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide
SMILESCC(C)CN(CCC(C)(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C13H28ClNO2S/c1-12(2)11-15(9-7-13(3,4)5)18(16,17)10-6-8-14/h12H,6-11H2,1-5H3
InChIKeyBHWRCLVRUGIWKL-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.89
LogP ≤ 53.34
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-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide (CID 18735557) is 3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide is CC(C)CN(CCC(C)(C)C)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide?
The InChIKey is BHWRCLVRUGIWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClNO2S/c1-12(2)11-15(9-7-13(3,4)5)18(16,17)10-6-8-14/h12H,6-11H2,1-5H3.
What are the key properties of 3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide?
3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide has a molecular weight of 297.89 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide is sourced from PubChem (CID 18735557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).