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

C24H21N3O6S2 — CID 133203680

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

4-(4-methoxyphenyl)sulfonyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133203680) has the molecular formula C24H21N3O6S2 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-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-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133203680
• Molecular Formula: C24H21N3O6S2
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.09
• IUPAC Name: 4-(4-methoxyphenyl)sulfonyl-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)Oc3ccccc32)cc1
• InChI: InChI=1S/C24H21N3O6S2/c1-26-19-12-7-15(13-22(19)34-24(26)29)25-23(28)21-14-27(18-5-3-4-6-20(18)33-21)35(30,31)17-10-8-16(32-2)9-11-17/h3-13,21H,14H2,1-2H3,(H,25,28)
• InChIKey: PVUJJDZLHFOYSR-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-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-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133203680) is 4-(4-methoxyphenyl)sulfonyl-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-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-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)Oc3ccccc32)cc1.

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

The InChIKey is PVUJJDZLHFOYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S2/c1-26-19-12-7-15(13-22(19)34-24(26)29)25-23(28)21-14-27(18-5-3-4-6-20(18)33-21)35(30,31)17-10-8-16(32-2)9-11-17/h3-13,21H,14H2,1-2H3,(H,25,28).

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

4-(4-methoxyphenyl)sulfonyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 3.20, 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-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133203680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).