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

C24H24N2O3S2 — CID 133207688

IUPAC3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H24N2O3S2/c1-16-9-11-21(17(2)13-16)18(3)25-31(28,29)20-10-12-22-23(14-20)30-24(27)26(22)15-19-7-5-4-6-8-19/h4-14,18,25H,15H2,1-3H3
InChIKeyIEQXVXBHLOJIHY-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.77
Rot. Bonds6

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

3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 133207688) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID133207688
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC Name3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H24N2O3S2/c1-16-9-11-21(17(2)13-16)18(3)25-31(28,29)20-10-12-22-23(14-20)30-24(27)26(22)15-19-7-5-4-6-8-19/h4-14,18,25H,15H2,1-3H3
InChIKeyIEQXVXBHLOJIHY-UHFFFAOYSA-N
XLogP4.77
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752311
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-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100742123
3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220460
N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207661
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726562
3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 100743213
2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220456
3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100740079

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 133207688) is 3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1ccc(C(C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c(C)c1.
What is the InChIKey of 3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is IEQXVXBHLOJIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-16-9-11-21(17(2)13-16)18(3)25-31(28,29)20-10-12-22-23(14-20)30-24(27)26(22)15-19-7-5-4-6-8-19/h4-14,18,25H,15H2,1-3H3.
What are the key properties of 3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 452.60 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133207688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).