3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C21H25N3O6S3 — CID 100725688

IUPAC3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)ccc21
InChIInChI=1S/C21H25N3O6S3/c1-3-24-17-9-8-16(14-19(17)31-21(24)25)32(26,27)22-15-7-10-18(30-2)20(13-15)33(28,29)23-11-5-4-6-12-23/h7-10,13-14,22H,3-6,11-12H2,1-2H3
InChIKeyOGHZVACVSPTRTK-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.07
Rot. Bonds7

About 3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100725688) has the molecular formula C21H25N3O6S3 and a molecular weight of 511.65 g/mol. Its IUPAC name is 3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100725688
Molecular FormulaC21H25N3O6S3
Molecular Weight511.65 g/mol
Exact Mass511.09
IUPAC Name3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)ccc21
InChIInChI=1S/C21H25N3O6S3/c1-3-24-17-9-8-16(14-19(17)31-21(24)25)32(26,27)22-15-7-10-18(30-2)20(13-15)33(28,29)23-11-5-4-6-12-23/h7-10,13-14,22H,3-6,11-12H2,1-2H3
InChIKeyOGHZVACVSPTRTK-UHFFFAOYSA-N
XLogP3.07
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

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)-3-iodo-4-methoxybenzenesulfonamide
CID 100540988
3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726721
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 100541964
3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100548267
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)-3,4-dimethylbenzenesulfonamide
CID 50744059
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719065
3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725199
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 100548336
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 100539406

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100725688) is 3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)ccc21.
What is the InChIKey of 3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is OGHZVACVSPTRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S3/c1-3-24-17-9-8-16(14-19(17)31-21(24)25)32(26,27)22-15-7-10-18(30-2)20(13-15)33(28,29)23-11-5-4-6-12-23/h7-10,13-14,22H,3-6,11-12H2,1-2H3.
What are the key properties of 3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 511.65 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100725688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).