methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

C26H31NO5S — CID 129293202

About methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129293202) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 129293202
• Molecular Formula: C26H31NO5S
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.19
• IUPAC Name: methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C)c2)c2cc(C=C3CCCCC3)ccc2O1
• InChI: InChI=1S/C26H31NO5S/c1-19-7-6-10-23(15-19)33(29,30)27-18-22(12-14-26(28)31-2)32-25-13-11-21(17-24(25)27)16-20-8-4-3-5-9-20/h6-7,10-11,13,15-17,22H,3-5,8-9,12,14,18H2,1-2H3/t22-/m0/s1
• InChIKey: ZPWYXRZKNXJAAO-QFIPXVFZSA-N
• XLogP: 5.25
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129293202) is methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C)c2)c2cc(C=C3CCCCC3)ccc2O1.

What is the InChIKey of methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is ZPWYXRZKNXJAAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-19-7-6-10-23(15-19)33(29,30)27-18-22(12-14-26(28)31-2)32-25-13-11-21(17-24(25)27)16-20-8-4-3-5-9-20/h6-7,10-11,13,15-17,22H,3-5,8-9,12,14,18H2,1-2H3/t22-/m0/s1.

What are the key properties of methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 469.60 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129293202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).