[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C26H29N3O6S — CID 6293060

About [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 6293060) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 6293060
• Molecular Formula: C26H29N3O6S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.18
• IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C(/C#N)C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1
• InChI: InChI=1S/C26H29N3O6S/c1-19-7-10-22(16-24(19)36(32,33)29-13-5-3-4-6-14-29)28-25(30)18-35-26(31)21(17-27)15-20-8-11-23(34-2)12-9-20/h7-12,15-16H,3-6,13-14,18H2,1-2H3,(H,28,30)/b21-15-
• InChIKey: RVNFBKICASGMJI-QNGOZBTKSA-N
• XLogP: 3.66
• TPSA: 125.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 6293060) is [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(/C#N)C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1.

What is the InChIKey of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is RVNFBKICASGMJI-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-19-7-10-22(16-24(19)36(32,33)29-13-5-3-4-6-14-29)28-25(30)18-35-26(31)21(17-27)15-20-8-11-23(34-2)12-9-20/h7-12,15-16H,3-6,13-14,18H2,1-2H3,(H,28,30)/b21-15-.

What are the key properties of [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?

[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 511.60 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6293060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).