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

C12H27NO2S — CID 18735845

IUPACN-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide
SMILESCCCN(CCC(C)(C)C)S(=O)(=O)CCC
InChIInChI=1S/C12H27NO2S/c1-6-9-13(10-8-12(3,4)5)16(14,15)11-7-2/h6-11H2,1-5H3
InChIKeyWCEXOVMSVOBEMD-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.87
Rot. Bonds7

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

N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide (PubChem CID 18735845) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide
PubChem CID18735845
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide
SMILESCCCN(CCC(C)(C)C)S(=O)(=O)CCC
InChIInChI=1S/C12H27NO2S/c1-6-9-13(10-8-12(3,4)5)16(14,15)11-7-2/h6-11H2,1-5H3
InChIKeyWCEXOVMSVOBEMD-UHFFFAOYSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide?
The IUPAC name of N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide (CID 18735845) is N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide is CCCN(CCC(C)(C)C)S(=O)(=O)CCC.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide?
The InChIKey is WCEXOVMSVOBEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-6-9-13(10-8-12(3,4)5)16(14,15)11-7-2/h6-11H2,1-5H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide?
N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide has a molecular weight of 249.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N-propylpropane-1-sulfonamide is sourced from PubChem (CID 18735845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).