(2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H21ClN2O5S — CID 95080958

About (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080958) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 95080958
• Molecular Formula: C23H21ClN2O5S
• Molecular Weight: 472.95 g/mol
• Exact Mass: 472.09
• IUPAC Name: (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1
• InChI: InChI=1S/C23H21ClN2O5S/c1-15-3-12-20-21(13-15)31-22(23(27)25-17-6-4-16(24)5-7-17)14-26(20)32(28,29)19-10-8-18(30-2)9-11-19/h3-13,22H,14H2,1-2H3,(H,25,27)/t22-/m1/s1
• InChIKey: KOEGFKKNAWENME-JOCHJYFZSA-N
• XLogP: 4.25
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.95
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080958) is (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1.

What is the InChIKey of (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is KOEGFKKNAWENME-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-15-3-12-20-21(13-15)31-22(23(27)25-17-6-4-16(24)5-7-17)14-26(20)32(28,29)19-10-8-18(30-2)9-11-19/h3-13,22H,14H2,1-2H3,(H,25,27)/t22-/m1/s1.

What are the key properties of (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).