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'}

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Related Compounds

N,N-dibutyl-3-chloropropane-1-sulfonamide
CID 14598843
3-chloro-N-(3,3-dimethylbutyl)-N-(2-methylpropyl)propane-1-sulfonamide
CID 18735557
3-chloro-N-(3,3-dimethylbutyl)-N-propan-2-ylpropane-1-sulfonamide
CID 18735558
N-(3,3-dimethylbutyl)-N-ethylbutane-1-sulfonamide
CID 18735816
N-(3,3-dimethylbutyl)-N-propylbutane-1-sulfonamide
CID 18735834
N-(3,3-dimethylbutyl)-N-propylethanesulfonamide
CID 18735836
N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide
CID 18735845
N-butyl-3-chloro-N-(3,3-dimethylbutyl)propane-1-sulfonamide
CID 18736055
N-butyl-N-(3,3-dimethylbutyl)butane-1-sulfonamide
CID 18736098
N-butyl-N-(3,3-dimethylbutyl)ethanesulfonamide
CID 18736100
N-butyl-N-(3,3-dimethylbutyl)propane-1-sulfonamide
CID 18736106
N,N-dibutyl-5-chloropentane-1-sulfonamide
CID 22111565

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).