4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H23N3O5S2 — CID 133235060

About 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133235060) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133235060
• Molecular Formula: C25H23N3O5S2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.11
• IUPAC Name: 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCn1c(=O)sc2cc(NC(=O)C3CN(S(=O)(=O)c4ccccc4)c4ccc(C)cc4O3)ccc21
• InChI: InChI=1S/C25H23N3O5S2/c1-3-27-20-12-10-17(14-23(20)34-25(27)30)26-24(29)22-15-28(19-11-9-16(2)13-21(19)33-22)35(31,32)18-7-5-4-6-8-18/h4-14,22H,3,15H2,1-2H3,(H,26,29)
• InChIKey: WMOPFIIATYTTSH-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133235060) is 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCn1c(=O)sc2cc(NC(=O)C3CN(S(=O)(=O)c4ccccc4)c4ccc(C)cc4O3)ccc21.

What is the InChIKey of 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is WMOPFIIATYTTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-3-27-20-12-10-17(14-23(20)34-25(27)30)26-24(29)22-15-28(19-11-9-16(2)13-21(19)33-22)35(31,32)18-7-5-4-6-8-18/h4-14,22H,3,15H2,1-2H3,(H,26,29).

What are the key properties of 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133235060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).