3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide

C20H19N3O6S2 — CID 100548267

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
SMILESCCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)ccc21
InChIInChI=1S/C20H19N3O6S2/c1-3-22-14-6-4-12(10-17(14)30-20(22)26)21-31(27,28)13-5-7-16(29-2)15(11-13)23-18(24)8-9-19(23)25/h4-7,10-11,21H,3,8-9H2,1-2H3
InChIKeyNKXKDANPZXLRML-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.55
Rot. Bonds6

About 3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide

3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide (PubChem CID 100548267) has the molecular formula C20H19N3O6S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
PubChem CID100548267
Molecular FormulaC20H19N3O6S2
Molecular Weight461.52 g/mol
Exact Mass461.07
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
SMILESCCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)ccc21
InChIInChI=1S/C20H19N3O6S2/c1-3-22-14-6-4-12(10-17(14)30-20(22)26)21-31(27,28)13-5-7-16(29-2)15(11-13)23-18(24)8-9-19(23)25/h4-7,10-11,21H,3,8-9H2,1-2H3
InChIKeyNKXKDANPZXLRML-UHFFFAOYSA-N
XLogP2.55
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
CID 100540988
3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725688
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100541386
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 100548336
5-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxybenzenesulfonamide
CID 50800114
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725199
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 100512130
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 100508329
N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100637490
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 100608324

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide (CID 100548267) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide is CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)ccc21.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide?
The InChIKey is NKXKDANPZXLRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S2/c1-3-22-14-6-4-12(10-17(14)30-20(22)26)21-31(27,28)13-5-7-16(29-2)15(11-13)23-18(24)8-9-19(23)25/h4-7,10-11,21H,3,8-9H2,1-2H3.
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide?
3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide has a molecular weight of 461.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 100548267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).