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

C23H21ClN2O3S2 — CID 133189987

IUPAC3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H21ClN2O3S2/c1-2-20(17-6-4-3-5-7-17)25-31(28,29)19-12-13-21-22(14-19)30-23(27)26(21)15-16-8-10-18(24)11-9-16/h3-14,20,25H,2,15H2,1H3
InChIKeyXZUGEQPRRIWFQH-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.19
Rot. Bonds7

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

3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 133189987) has the molecular formula C23H21ClN2O3S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID133189987
Molecular FormulaC23H21ClN2O3S2
Molecular Weight473.02 g/mol
Exact Mass472.07
IUPAC Name3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H21ClN2O3S2/c1-2-20(17-6-4-3-5-7-17)25-31(28,29)19-12-13-21-22(14-19)30-23(27)26(21)15-16-8-10-18(24)11-9-16/h3-14,20,25H,2,15H2,1H3
InChIKeyXZUGEQPRRIWFQH-UHFFFAOYSA-N
XLogP5.19
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207718
3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100742123
3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190014
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
3-benzyl-N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743440
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567
3-[(4-chlorophenyl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753118
3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753902
3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726608
3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100751485
3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752311

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 133189987) is 3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide is CCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is XZUGEQPRRIWFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S2/c1-2-20(17-6-4-3-5-7-17)25-31(28,29)19-12-13-21-22(14-19)30-23(27)26(21)15-16-8-10-18(24)11-9-16/h3-14,20,25H,2,15H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide?
3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 473.02 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133189987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).