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

C31H38N2O5S — CID 125054789

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

(2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125054789) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is (2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125054789
• Molecular Formula: C31H38N2O5S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.25
• IUPAC Name: (2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-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(C)(C)C)ccc2O1)c1ccc(OC)c(C)c1
• InChI: InChI=1S/C31H38N2O5S/c1-8-25(22-11-15-27(37-7)21(3)17-22)32-30(34)29-19-33(39(35,36)24-13-9-20(2)10-14-24)26-18-23(31(4,5)6)12-16-28(26)38-29/h9-18,25,29H,8,19H2,1-7H3,(H,32,34)/t25-,29-/m1/s1
• InChIKey: YKNWIMPUNISDJD-VAVYLYDRSA-N
• XLogP: 5.83
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125054789) is (2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-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(C)(C)C)ccc2O1)c1ccc(OC)c(C)c1.

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

The InChIKey is YKNWIMPUNISDJD-VAVYLYDRSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-8-25(22-11-15-27(37-7)21(3)17-22)32-30(34)29-19-33(39(35,36)24-13-9-20(2)10-14-24)26-18-23(31(4,5)6)12-16-28(26)38-29/h9-18,25,29H,8,19H2,1-7H3,(H,32,34)/t25-,29-/m1/s1.

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

(2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 550.72 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-tert-butyl-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125054789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).