3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide

C12H26ClNO2S — CID 18735559

IUPAC3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide
SMILESCCCN(CCC(C)(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C12H26ClNO2S/c1-5-9-14(10-7-12(2,3)4)17(15,16)11-6-8-13/h5-11H2,1-4H3
InChIKeyPWKZUEQWYXUSPQ-UHFFFAOYSA-N
MW283.86 g/mol
LogP3.09
Rot. Bonds8

About 3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide

3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide (PubChem CID 18735559) has the molecular formula C12H26ClNO2S and a molecular weight of 283.86 g/mol. Its IUPAC name is 3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide
PubChem CID18735559
Molecular FormulaC12H26ClNO2S
Molecular Weight283.86 g/mol
Exact Mass283.14
IUPAC Name3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide
SMILESCCCN(CCC(C)(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C12H26ClNO2S/c1-5-9-14(10-7-12(2,3)4)17(15,16)11-6-8-13/h5-11H2,1-4H3
InChIKeyPWKZUEQWYXUSPQ-UHFFFAOYSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.86
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide (CID 18735559) is 3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide is CCCN(CCC(C)(C)C)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide?
The InChIKey is PWKZUEQWYXUSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO2S/c1-5-9-14(10-7-12(2,3)4)17(15,16)11-6-8-13/h5-11H2,1-4H3.
What are the key properties of 3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide?
3-chloro-N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide has a molecular weight of 283.86 g/mol, XLogP of 3.09, 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-propylpropane-1-sulfonamide is sourced from PubChem (CID 18735559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).