(2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C30H36N2O5S — CID 125082587

About (2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125082587) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125082587
• Molecular Formula: C30H36N2O5S
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.23
• IUPAC Name: (2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1cc(C)c([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1C(C)C
• InChI: InChI=1S/C30H36N2O5S/c1-18(2)24-16-25(21(5)15-28(24)36-7)22(6)31-30(33)29-17-32(26-14-20(4)10-13-27(26)37-29)38(34,35)23-11-8-19(3)9-12-23/h8-16,18,22,29H,17H2,1-7H3,(H,31,33)/t22-,29-/m1/s1
• InChIKey: LKGRHYYXSSANMJ-KPURRNSFSA-N
• XLogP: 5.58
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125082587) is (2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1cc(C)c([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1C(C)C.

What is the InChIKey of (2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is LKGRHYYXSSANMJ-KPURRNSFSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-18(2)24-16-25(21(5)15-28(24)36-7)22(6)31-30(33)29-17-32(26-14-20(4)10-13-27(26)37-29)38(34,35)23-11-8-19(3)9-12-23/h8-16,18,22,29H,17H2,1-7H3,(H,31,33)/t22-,29-/m1/s1.

What are the key properties of (2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 536.69 g/mol, XLogP of 5.58, 7 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-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125082587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).