3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C22H20N2O3S2 — CID 100740079

IUPAC3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1C
InChIInChI=1S/C22H20N2O3S2/c1-15-7-6-10-19(16(15)2)23-29(26,27)18-11-12-20-21(13-18)28-22(25)24(20)14-17-8-4-3-5-9-17/h3-13,23H,14H2,1-2H3
InChIKeyNMXCTIQUBOYNLT-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.53
Rot. Bonds5

About 3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100740079) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100740079
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Name3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1C
InChIInChI=1S/C22H20N2O3S2/c1-15-7-6-10-19(16(15)2)23-29(26,27)18-11-12-20-21(13-18)28-22(25)24(20)14-17-8-4-3-5-9-17/h3-13,23H,14H2,1-2H3
InChIKeyNMXCTIQUBOYNLT-UHFFFAOYSA-N
XLogP4.53
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-propan-2-ylbenzamide
CID 100740976
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate
CID 100741821
N-benzyl-2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzamide
CID 100741003
3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750473
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100739899
3-[(4-chlorophenyl)methyl]-2-oxo-N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100751485
N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080479
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100742609
N-(2,3-dimethylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081088
3-benzyl-2-oxo-N-pyridin-3-yl-1,3-benzothiazole-6-sulfonamide
CID 100740511

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100740079) is 3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1C.
What is the InChIKey of 3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is NMXCTIQUBOYNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-15-7-6-10-19(16(15)2)23-29(26,27)18-11-12-20-21(13-18)28-22(25)24(20)14-17-8-4-3-5-9-17/h3-13,23H,14H2,1-2H3.
What are the key properties of 3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 424.55 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100740079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).