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

C25H22ClN3O5S2 — CID 100555275

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

(2R)-4-(4-chlorophenyl)sulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100555275) has the molecular formula C25H22ClN3O5S2 and a molecular weight of 544.05 g/mol. Its IUPAC name is (2R)-4-(4-chlorophenyl)sulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-(4-chlorophenyl)sulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100555275
• Molecular Formula: C25H22ClN3O5S2
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.07
• IUPAC Name: (2R)-4-(4-chlorophenyl)sulfonyl-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)[C@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)ccc21
• InChI: InChI=1S/C25H22ClN3O5S2/c1-15(2)29-20-12-9-17(13-23(20)35-25(29)31)27-24(30)22-14-28(19-5-3-4-6-21(19)34-22)36(32,33)18-10-7-16(26)8-11-18/h3-13,15,22H,14H2,1-2H3,(H,27,30)/t22-/m1/s1
• InChIKey: DSSQYYGLXICEEP-JOCHJYFZSA-N
• XLogP: 4.89
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-4-(4-chlorophenyl)sulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100555275) is (2R)-4-(4-chlorophenyl)sulfonyl-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 (2R)-4-(4-chlorophenyl)sulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-(4-chlorophenyl)sulfonyl-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)[C@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)ccc21.

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

The InChIKey is DSSQYYGLXICEEP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22ClN3O5S2/c1-15(2)29-20-12-9-17(13-23(20)35-25(29)31)27-24(30)22-14-28(19-5-3-4-6-21(19)34-22)36(32,33)18-10-7-16(26)8-11-18/h3-13,15,22H,14H2,1-2H3,(H,27,30)/t22-/m1/s1.

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

(2R)-4-(4-chlorophenyl)sulfonyl-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 544.05 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(4-chlorophenyl)sulfonyl-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 100555275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).