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

C24H21N3O5S2 — CID 100541095

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

(2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100541095) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100541095
• Molecular Formula: C24H21N3O5S2
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.09
• IUPAC Name: (2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)ccc21
• InChI: InChI=1S/C24H21N3O5S2/c1-2-26-19-13-12-16(14-22(19)33-24(26)29)25-23(28)21-15-27(18-10-6-7-11-20(18)32-21)34(30,31)17-8-4-3-5-9-17/h3-14,21H,2,15H2,1H3,(H,25,28)/t21-/m1/s1
• InChIKey: JBHQYLPQHGHQHV-OAQYLSRUSA-N
• XLogP: 3.68
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100541095) is (2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)ccc21.

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

The InChIKey is JBHQYLPQHGHQHV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c1-2-26-19-13-12-16(14-22(19)33-24(26)29)25-23(28)21-15-27(18-10-6-7-11-20(18)32-21)34(30,31)17-8-4-3-5-9-17/h3-14,21H,2,15H2,1H3,(H,25,28)/t21-/m1/s1.

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

(2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(benzenesulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100541095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).