4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

C29H34N2O4S — CID 6096773

About 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 6096773) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
• PubChem CID: 6096773
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
• SMILES: Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C)c3)Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C29H34N2O4S/c1-23-11-13-28(14-12-23)36(33,34)30-16-15-29(32)31(18-17-30)27(20-25-8-4-3-5-9-25)22-35-21-26-10-6-7-24(2)19-26/h3-14,19,27H,15-18,20-22H2,1-2H3
• InChIKey: UTPMQTWTCKLUEP-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?

The IUPAC name of 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 6096773) is 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

What is the SMILES notation for 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?

The canonical SMILES for 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3cccc(C)c3)Cc3ccccc3)CC2)cc1.

What is the InChIKey of 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?

The InChIKey is UTPMQTWTCKLUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-23-11-13-28(14-12-23)36(33,34)30-16-15-29(32)31(18-17-30)27(20-25-8-4-3-5-9-25)22-35-21-26-10-6-7-24(2)19-26/h3-14,19,27H,15-18,20-22H2,1-2H3.

What are the key properties of 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?

4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 506.67 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 6096773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).