N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide

C12H22N2O3S2 — CID 86247500

IUPACN-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc(CC(O)(CC)CC)cs1
InChIInChI=1S/C12H22N2O3S2/c1-4-7-19(16,17)14-11-13-10(9-18-11)8-12(15,5-2)6-3/h9,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyZEAFVJGSQWKJEM-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.39
Rot. Bonds8

About N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide

N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide (PubChem CID 86247500) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide
PubChem CID86247500
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC NameN-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc(CC(O)(CC)CC)cs1
InChIInChI=1S/C12H22N2O3S2/c1-4-7-19(16,17)14-11-13-10(9-18-11)8-12(15,5-2)6-3/h9,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyZEAFVJGSQWKJEM-UHFFFAOYSA-N
XLogP2.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide (CID 86247500) is N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc(CC(O)(CC)CC)cs1.
What is the InChIKey of N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide?
The InChIKey is ZEAFVJGSQWKJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S2/c1-4-7-19(16,17)14-11-13-10(9-18-11)8-12(15,5-2)6-3/h9,15H,4-8H2,1-3H3,(H,13,14).
What are the key properties of N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide?
N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide has a molecular weight of 306.45 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethyl-2-hydroxybutyl)-1,3-thiazol-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 86247500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).