2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide

C10H11ClN2O3S2 — CID 146583193

IUPAC2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide
SMILESCOC(C)NS(=O)(=O)c1cccc2sc(Cl)nc12
InChIInChI=1S/C10H11ClN2O3S2/c1-6(16-2)13-18(14,15)8-5-3-4-7-9(8)12-10(11)17-7/h3-6,13H,1-2H3
InChIKeyPKUXNMXLFVUNCZ-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.22
Rot. Bonds4

About 2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide

2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide (PubChem CID 146583193) has the molecular formula C10H11ClN2O3S2 and a molecular weight of 306.80 g/mol. Its IUPAC name is 2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide
PubChem CID146583193
Molecular FormulaC10H11ClN2O3S2
Molecular Weight306.80 g/mol
Exact Mass305.99
IUPAC Name2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide
SMILESCOC(C)NS(=O)(=O)c1cccc2sc(Cl)nc12
InChIInChI=1S/C10H11ClN2O3S2/c1-6(16-2)13-18(14,15)8-5-3-4-7-9(8)12-10(11)17-7/h3-6,13H,1-2H3
InChIKeyPKUXNMXLFVUNCZ-UHFFFAOYSA-N
XLogP2.22
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of 2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide (CID 146583193) is 2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for 2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for 2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide is COC(C)NS(=O)(=O)c1cccc2sc(Cl)nc12.
What is the InChIKey of 2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide?
The InChIKey is PKUXNMXLFVUNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3S2/c1-6(16-2)13-18(14,15)8-5-3-4-7-9(8)12-10(11)17-7/h3-6,13H,1-2H3.
What are the key properties of 2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide?
2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide has a molecular weight of 306.80 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methoxyethyl)-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 146583193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).