(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide

C29H34N4O5S2 — CID 15049719

IUPAC(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCCCN(Cc3ccccn3)C2)cc1
InChIInChI=1S/C29H34N4O5S2/c1-32(29(34)18-11-23-9-14-27(15-10-23)39(2,35)36)26-12-16-28(17-13-26)40(37,38)31-25-8-4-6-20-33(22-25)21-24-7-3-5-19-30-24/h3,5,7,9-19,25,31H,4,6,8,20-22H2,1-2H3/b18-11+
InChIKeyXPIVZNXRCWWQSS-WOJGMQOQSA-N
MW582.75 g/mol
LogP3.49
Rot. Bonds9

About (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide

(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide (PubChem CID 15049719) has the molecular formula C29H34N4O5S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide
PubChem CID15049719
Molecular FormulaC29H34N4O5S2
Molecular Weight582.75 g/mol
Exact Mass582.20
IUPAC Name(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCCCN(Cc3ccccn3)C2)cc1
InChIInChI=1S/C29H34N4O5S2/c1-32(29(34)18-11-23-9-14-27(15-10-23)39(2,35)36)26-12-16-28(17-13-26)40(37,38)31-25-8-4-6-20-33(22-25)21-24-7-3-5-19-30-24/h3,5,7,9-19,25,31H,4,6,8,20-22H2,1-2H3/b18-11+
InChIKeyXPIVZNXRCWWQSS-WOJGMQOQSA-N
XLogP3.49
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]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-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide (CID 15049719) is (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide is CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCCCN(Cc3ccccn3)C2)cc1.
What is the InChIKey of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is XPIVZNXRCWWQSS-WOJGMQOQSA-N. The full InChI is InChI=1S/C29H34N4O5S2/c1-32(29(34)18-11-23-9-14-27(15-10-23)39(2,35)36)26-12-16-28(17-13-26)40(37,38)31-25-8-4-6-20-33(22-25)21-24-7-3-5-19-30-24/h3,5,7,9-19,25,31H,4,6,8,20-22H2,1-2H3/b18-11+.
What are the key properties of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide?
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 582.75 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 15049719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).