3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C24H24N2O5S3 — CID 133207718

IUPAC3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H24N2O5S3/c1-3-21(18-9-11-19(12-10-18)33(2,28)29)25-34(30,31)20-13-14-22-23(15-20)32-24(27)26(22)16-17-7-5-4-6-8-17/h4-15,21,25H,3,16H2,1-2H3
InChIKeyWLYPZEBXLQVOCB-UHFFFAOYSA-N
MW516.67 g/mol
LogP3.94
Rot. Bonds8

About 3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 133207718) has the molecular formula C24H24N2O5S3 and a molecular weight of 516.67 g/mol. Its IUPAC name is 3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID133207718
Molecular FormulaC24H24N2O5S3
Molecular Weight516.67 g/mol
Exact Mass516.08
IUPAC Name3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H24N2O5S3/c1-3-21(18-9-11-19(12-10-18)33(2,28)29)25-34(30,31)20-13-14-22-23(15-20)32-24(27)26(22)16-17-7-5-4-6-8-17/h4-15,21,25H,3,16H2,1-2H3
InChIKeyWLYPZEBXLQVOCB-UHFFFAOYSA-N
XLogP3.94
TPSA102.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100742123
3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133189987
3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726608
3-benzyl-N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743440
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190014
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567
3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 100743213
3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190085
3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207688
N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738440

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 133207718) is 3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is WLYPZEBXLQVOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S3/c1-3-21(18-9-11-19(12-10-18)33(2,28)29)25-34(30,31)20-13-14-22-23(15-20)32-24(27)26(22)16-17-7-5-4-6-8-17/h4-15,21,25H,3,16H2,1-2H3.
What are the key properties of 3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 516.67 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133207718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).