(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide

C30H35N3O5S2 — CID 15049715

About (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide

(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide (PubChem CID 15049715) has the molecular formula C30H35N3O5S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide
• PubChem CID: 15049715
• Molecular Formula: C30H35N3O5S2
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.20
• IUPAC Name: (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide
• SMILES: CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCCN(CCc3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H35N3O5S2/c1-31(30(34)18-11-26-9-14-28(15-10-26)39(2,35)36)27-12-16-29(17-13-27)40(37,38)33-21-6-20-32(23-24-33)22-19-25-7-4-3-5-8-25/h3-5,7-18H,6,19-24H2,1-2H3/b18-11+
• InChIKey: DGMFWKSETUWYHV-WOJGMQOQSA-N
• XLogP: 3.71
• TPSA: 95.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide (CID 15049715) is (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide is CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCCN(CCc3ccccc3)CC2)cc1.

What is the InChIKey of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide?

The InChIKey is DGMFWKSETUWYHV-WOJGMQOQSA-N. The full InChI is InChI=1S/C30H35N3O5S2/c1-31(30(34)18-11-26-9-14-28(15-10-26)39(2,35)36)27-12-16-29(17-13-27)40(37,38)33-21-6-20-32(23-24-33)22-19-25-7-4-3-5-8-25/h3-5,7-18H,6,19-24H2,1-2H3/b18-11+.

What are the key properties of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide?

(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide has a molecular weight of 581.76 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 15049715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).