4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H21N3O5S2 — CID 133244814

About 4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133244814) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133244814
• Molecular Formula: C20H21N3O5S2
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.09
• IUPAC Name: 4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)n1c(=O)sc2cc(NC(=O)C3CN(S(C)(=O)=O)c4ccccc4O3)ccc21
• InChI: InChI=1S/C20H21N3O5S2/c1-12(2)23-15-9-8-13(10-18(15)29-20(23)25)21-19(24)17-11-22(30(3,26)27)14-6-4-5-7-16(14)28-17/h4-10,12,17H,11H2,1-3H3,(H,21,24)
• InChIKey: ZJOLKOAECAJPTG-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133244814) is 4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for 4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)n1c(=O)sc2cc(NC(=O)C3CN(S(C)(=O)=O)c4ccccc4O3)ccc21.

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

The InChIKey is ZJOLKOAECAJPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-12(2)23-15-9-8-13(10-18(15)29-20(23)25)21-19(24)17-11-22(30(3,26)27)14-6-4-5-7-16(14)28-17/h4-10,12,17H,11H2,1-3H3,(H,21,24).

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

4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133244814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).