(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H32N2O5S — CID 38010997

About (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 38010997) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 38010997
• Molecular Formula: C28H32N2O5S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.20
• IUPAC Name: (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc([C@@H](CC(C)C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1
• InChI: InChI=1S/C28H32N2O5S/c1-19(2)17-24(21-11-13-22(34-4)14-12-21)29-28(31)27-18-30(25-7-5-6-8-26(25)35-27)36(32,33)23-15-9-20(3)10-16-23/h5-16,19,24,27H,17-18H2,1-4H3,(H,29,31)/t24-,27-/m1/s1
• InChIKey: CVHWPTUYBMRHAR-SHQCIBLASA-N
• XLogP: 4.86
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 38010997) is (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc([C@@H](CC(C)C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1.

What is the InChIKey of (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is CVHWPTUYBMRHAR-SHQCIBLASA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-19(2)17-24(21-11-13-22(34-4)14-12-21)29-28(31)27-18-30(25-7-5-6-8-26(25)35-27)36(32,33)23-15-9-20(3)10-16-23/h5-16,19,24,27H,17-18H2,1-4H3,(H,29,31)/t24-,27-/m1/s1.

What are the key properties of (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 38010997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).