(2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H32N2O5S — CID 125057149

About (2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125057149) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125057149
• Molecular Formula: C28H32N2O5S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.20
• IUPAC Name: (2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1)c1ccc(OC)c(C)c1
• InChI: InChI=1S/C28H32N2O5S/c1-6-23(21-10-14-25(34-5)20(4)16-21)29-28(31)27-17-30(24-15-19(3)9-13-26(24)35-27)36(32,33)22-11-7-18(2)8-12-22/h7-16,23,27H,6,17H2,1-5H3,(H,29,31)/t23-,27+/m0/s1
• InChIKey: AAMOZENDXCXPIM-WNCULLNHSA-N
• XLogP: 4.84
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125057149) is (2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1)c1ccc(OC)c(C)c1.

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

The InChIKey is AAMOZENDXCXPIM-WNCULLNHSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-6-23(21-10-14-25(34-5)20(4)16-21)29-28(31)27-17-30(24-15-19(3)9-13-26(24)35-27)36(32,33)22-11-7-18(2)8-12-22/h7-16,23,27H,6,17H2,1-5H3,(H,29,31)/t23-,27+/m0/s1.

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

(2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125057149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).