2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide

C12H21ClN2O3S2 — CID 61045187

IUPAC2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide
SMILESCCCCCCN(CCO)S(=O)(=O)c1sc(Cl)nc1C
InChIInChI=1S/C12H21ClN2O3S2/c1-3-4-5-6-7-15(8-9-16)20(17,18)11-10(2)14-12(13)19-11/h16H,3-9H2,1-2H3
InChIKeyQUPAVEVWRHOCMD-UHFFFAOYSA-N
MW340.90 g/mol
LogP2.67
Rot. Bonds9

About 2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide

2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 61045187) has the molecular formula C12H21ClN2O3S2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide
PubChem CID61045187
Molecular FormulaC12H21ClN2O3S2
Molecular Weight340.90 g/mol
Exact Mass340.07
IUPAC Name2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide
SMILESCCCCCCN(CCO)S(=O)(=O)c1sc(Cl)nc1C
InChIInChI=1S/C12H21ClN2O3S2/c1-3-4-5-6-7-15(8-9-16)20(17,18)11-10(2)14-12(13)19-11/h16H,3-9H2,1-2H3
InChIKeyQUPAVEVWRHOCMD-UHFFFAOYSA-N
XLogP2.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide (CID 61045187) is 2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide is CCCCCCN(CCO)S(=O)(=O)c1sc(Cl)nc1C.
What is the InChIKey of 2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is QUPAVEVWRHOCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3S2/c1-3-4-5-6-7-15(8-9-16)20(17,18)11-10(2)14-12(13)19-11/h16H,3-9H2,1-2H3.
What are the key properties of 2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide?
2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 340.90 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-hexyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 61045187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).