3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C21H18N2O4S2 — CID 100739899

IUPAC3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C21H18N2O4S2/c1-27-17-9-7-16(8-10-17)22-29(25,26)18-11-12-19-20(13-18)28-21(24)23(19)14-15-5-3-2-4-6-15/h2-13,22H,14H2,1H3
InChIKeyBDGHQQQUFKCSQW-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.92
Rot. Bonds6

About 3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100739899) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100739899
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C21H18N2O4S2/c1-27-17-9-7-16(8-10-17)22-29(25,26)18-11-12-19-20(13-18)28-21(24)23(19)14-15-5-3-2-4-6-15/h2-13,22H,14H2,1H3
InChIKeyBDGHQQQUFKCSQW-UHFFFAOYSA-N
XLogP3.92
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide
CID 50800263
3-benzyl-2-oxo-N-pyridin-3-yl-1,3-benzothiazole-6-sulfonamide
CID 100740511
3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100740079
3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752945
3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743266
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-propan-2-ylbenzamide
CID 100740976
N-(4-methoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080466
3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100751718
3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743312
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756739

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100739899) is 3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is BDGHQQQUFKCSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c1-27-17-9-7-16(8-10-17)22-29(25,26)18-11-12-19-20(13-18)28-21(24)23(19)14-15-5-3-2-4-6-15/h2-13,22H,14H2,1H3.
What are the key properties of 3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 426.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100739899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).