4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H23N3O6S2 — CID 133203681

About 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133203681) has the molecular formula C25H23N3O6S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133203681
• Molecular Formula: C25H23N3O6S2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.10
• IUPAC Name: 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CC(C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccc(C)cc32)cc1
• InChI: InChI=1S/C25H23N3O6S2/c1-15-4-11-21-20(12-15)28(36(31,32)18-8-6-17(33-3)7-9-18)14-22(34-21)24(29)26-16-5-10-19-23(13-16)35-25(30)27(19)2/h4-13,22H,14H2,1-3H3,(H,26,29)
• InChIKey: FZXBWMHWXVLDQI-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133203681) is 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)Nc3ccc4c(c3)sc(=O)n4C)Oc3ccc(C)cc32)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is FZXBWMHWXVLDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S2/c1-15-4-11-21-20(12-15)28(36(31,32)18-8-6-17(33-3)7-9-18)14-22(34-21)24(29)26-16-5-10-19-23(13-16)35-25(30)27(19)2/h4-13,22H,14H2,1-3H3,(H,26,29).

What are the key properties of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133203681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).