N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide

C22H20N2O5S2 — CID 50800263

IUPACN-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1
InChIInChI=1S/C22H20N2O5S2/c1-28-17-9-11-19(29-2)21(13-17)31(26,27)23-16-8-10-18-20(12-16)30-22(25)24(18)14-15-6-4-3-5-7-15/h3-13,23H,14H2,1-2H3
InChIKeyMIUPRHZZBRHKLG-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.93
Rot. Bonds7

About N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide

N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide (PubChem CID 50800263) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide
PubChem CID50800263
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC NameN-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1
InChIInChI=1S/C22H20N2O5S2/c1-28-17-9-11-19(29-2)21(13-17)31(26,27)23-16-8-10-18-20(12-16)30-22(25)24(18)14-15-6-4-3-5-7-15/h3-13,23H,14H2,1-2H3
InChIKeyMIUPRHZZBRHKLG-UHFFFAOYSA-N
XLogP3.93
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800156
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100739899
5-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxybenzenesulfonamide
CID 50800114
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
2,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2208419
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 100548336
2,5-dimethoxy-N-(3-phenylmethoxyphenyl)benzenesulfonamide
CID 3770079
3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743704
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
CID 100540988
3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753898
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
3-benzyl-2-oxo-N-pyridin-3-yl-1,3-benzothiazole-6-sulfonamide
CID 100740511

Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide (CID 50800263) is N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1.
What is the InChIKey of N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide?
The InChIKey is MIUPRHZZBRHKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c1-28-17-9-11-19(29-2)21(13-17)31(26,27)23-16-8-10-18-20(12-16)30-22(25)24(18)14-15-6-4-3-5-7-15/h3-13,23H,14H2,1-2H3.
What are the key properties of N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide?
N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide has a molecular weight of 456.55 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 50800263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).