(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

C29H33N3O5S2 — CID 15049713

IUPAC(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O5S2/c1-30(29(33)17-10-25-8-13-27(14-9-25)38(2,34)35)26-11-15-28(16-12-26)39(36,37)32-22-20-31(21-23-32)19-18-24-6-4-3-5-7-24/h3-17H,18-23H2,1-2H3/b17-10+
InChIKeyZACPDYCGVHRZQB-LICLKQGHSA-N
MW567.73 g/mol
LogP3.32
Rot. Bonds9

About (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 15049713) has the molecular formula C29H33N3O5S2 and a molecular weight of 567.73 g/mol. Its IUPAC name is (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID15049713
Molecular FormulaC29H33N3O5S2
Molecular Weight567.73 g/mol
Exact Mass567.19
IUPAC Name(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O5S2/c1-30(29(33)17-10-25-8-13-27(14-9-25)38(2,34)35)26-11-15-28(16-12-26)39(36,37)32-22-20-31(21-23-32)19-18-24-6-4-3-5-7-24/h3-17H,18-23H2,1-2H3/b17-10+
InChIKeyZACPDYCGVHRZQB-LICLKQGHSA-N
XLogP3.32
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 15049713) is (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is ZACPDYCGVHRZQB-LICLKQGHSA-N. The full InChI is InChI=1S/C29H33N3O5S2/c1-30(29(33)17-10-25-8-13-27(14-9-25)38(2,34)35)26-11-15-28(16-12-26)39(36,37)32-22-20-31(21-23-32)19-18-24-6-4-3-5-7-24/h3-17H,18-23H2,1-2H3/b17-10+.
What are the key properties of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 567.73 g/mol, XLogP of 3.32, 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)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 15049713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).