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

C27H30N2O6S — CID 125058376

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

(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125058376) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125058376
• Molecular Formula: C27H30N2O6S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.18
• IUPAC Name: (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1)c1ccc(OC)c(C)c1
• InChI: InChI=1S/C27H30N2O6S/c1-5-22(19-10-15-24(34-4)18(2)16-19)28-27(30)26-17-29(23-8-6-7-9-25(23)35-26)36(31,32)21-13-11-20(33-3)12-14-21/h6-16,22,26H,5,17H2,1-4H3,(H,28,30)/t22-,26-/m1/s1
• InChIKey: QRTCRAKJIFDRGZ-ATIYNZHBSA-N
• XLogP: 4.24
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125058376) is (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2O1)c1ccc(OC)c(C)c1.

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

The InChIKey is QRTCRAKJIFDRGZ-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-5-22(19-10-15-24(34-4)18(2)16-19)28-27(30)26-17-29(23-8-6-7-9-25(23)35-26)36(31,32)21-13-11-20(33-3)12-14-21/h6-16,22,26H,5,17H2,1-4H3,(H,28,30)/t22-,26-/m1/s1.

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

(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 510.61 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125058376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).