4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide

C13H17ClN2O3S2 — CID 116814837

IUPAC4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide
SMILESCCOc1ccc2nc(NS(=O)(=O)CCCCCl)sc2c1
InChIInChI=1S/C13H17ClN2O3S2/c1-2-19-10-5-6-11-12(9-10)20-13(15-11)16-21(17,18)8-4-3-7-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyRCKUNSGYBXPVKM-UHFFFAOYSA-N
MW348.88 g/mol
LogP3.46
Rot. Bonds8

About 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide

4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide (PubChem CID 116814837) has the molecular formula C13H17ClN2O3S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide
PubChem CID116814837
Molecular FormulaC13H17ClN2O3S2
Molecular Weight348.88 g/mol
Exact Mass348.04
IUPAC Name4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide
SMILESCCOc1ccc2nc(NS(=O)(=O)CCCCCl)sc2c1
InChIInChI=1S/C13H17ClN2O3S2/c1-2-19-10-5-6-11-12(9-10)20-13(15-11)16-21(17,18)8-4-3-7-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyRCKUNSGYBXPVKM-UHFFFAOYSA-N
XLogP3.46
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640590
1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide
CID 83085276
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzenesulfonamide
CID 57411915
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzenesulfonamide
CID 66486153
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 43952248
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 7573756
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 110757005
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108779484
6-ethoxy-N-(3-ethoxypropyl)-1,3-benzothiazol-2-amine
CID 79518936

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide (CID 116814837) is 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide is CCOc1ccc2nc(NS(=O)(=O)CCCCCl)sc2c1.
What is the InChIKey of 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide?
The InChIKey is RCKUNSGYBXPVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S2/c1-2-19-10-5-6-11-12(9-10)20-13(15-11)16-21(17,18)8-4-3-7-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16).
What are the key properties of 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide?
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide has a molecular weight of 348.88 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide is sourced from PubChem (CID 116814837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).