3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C17H17ClN2O4S2 — CID 100750422

IUPAC3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O4S2/c1-24-9-8-19-26(22,23)14-6-7-15-16(10-14)25-17(21)20(15)11-12-2-4-13(18)5-3-12/h2-7,10,19H,8-9,11H2,1H3
InChIKeyMQRQJCWBJLVZIN-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.69
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100750422) has the molecular formula C17H17ClN2O4S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100750422
Molecular FormulaC17H17ClN2O4S2
Molecular Weight412.92 g/mol
Exact Mass412.03
IUPAC Name3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O4S2/c1-24-9-8-19-26(22,23)14-6-7-15-16(10-14)25-17(21)20(15)11-12-2-4-13(18)5-3-12/h2-7,10,19H,8-9,11H2,1H3
InChIKeyMQRQJCWBJLVZIN-UHFFFAOYSA-N
XLogP2.69
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752886
3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 100751979
3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750473
3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100751988
3-[(4-chlorophenyl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753339
3-[(4-chlorophenyl)methyl]-2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide
CID 100752016
3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753902
3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190014
3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100751485
3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133189987
3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753898
3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100751718

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100750422) is 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is COCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is MQRQJCWBJLVZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S2/c1-24-9-8-19-26(22,23)14-6-7-15-16(10-14)25-17(21)20(15)11-12-2-4-13(18)5-3-12/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 412.92 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100750422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).