2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide

C17H30N2O2S — CID 110296999

IUPAC2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide
SMILESCN(C)CCCNS(=O)(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H30N2O2S/c1-17(2,3)16-9-7-15(8-10-16)11-14-22(20,21)18-12-6-13-19(4)5/h7-10,18H,6,11-14H2,1-5H3
InChIKeyXSPYLSCVGUMTFY-UHFFFAOYSA-N
MW326.51 g/mol
LogP2.40
Rot. Bonds8

About 2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide

2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide (PubChem CID 110296999) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide
PubChem CID110296999
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC Name2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide
SMILESCN(C)CCCNS(=O)(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H30N2O2S/c1-17(2,3)16-9-7-15(8-10-16)11-14-22(20,21)18-12-6-13-19(4)5/h7-10,18H,6,11-14H2,1-5H3
InChIKeyXSPYLSCVGUMTFY-UHFFFAOYSA-N
XLogP2.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide (CID 110296999) is 2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide is CN(C)CCCNS(=O)(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide?
The InChIKey is XSPYLSCVGUMTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-17(2,3)16-9-7-15(8-10-16)11-14-22(20,21)18-12-6-13-19(4)5/h7-10,18H,6,11-14H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide?
2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide has a molecular weight of 326.51 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[3-(dimethylamino)propyl]ethanesulfonamide is sourced from PubChem (CID 110296999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).