N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C21H23N3O5S2 — CID 53080479

About N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 53080479) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 53080479
• Molecular Formula: C21H23N3O5S2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.11
• IUPAC Name: N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: Cc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)c1C
• InChI: InChI=1S/C21H23N3O5S2/c1-14-4-3-5-17(15(14)2)22-31(27,28)16-6-7-18-19(12-16)30-21(26)24(18)13-20(25)23-8-10-29-11-9-23/h3-7,12,22H,8-11,13H2,1-2H3
• InChIKey: UERZBOCKPYAEMN-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 53080479) is N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)c1C.

What is the InChIKey of N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is UERZBOCKPYAEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-14-4-3-5-17(15(14)2)22-31(27,28)16-6-7-18-19(12-16)30-21(26)24(18)13-20(25)23-8-10-29-11-9-23/h3-7,12,22H,8-11,13H2,1-2H3.

What are the key properties of N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 461.57 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53080479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).