4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide

C22H24N2O3S — CID 155518968

IUPAC4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C22H24N2O3S/c1-3-14-24(15-4-2)28(26,27)21-11-9-20(10-12-21)22(25)13-8-18-6-5-7-19(16-18)17-23/h5-13,16H,3-4,14-15H2,1-2H3/b13-8+
InChIKeyKMNSOGVLHRWNCE-MDWZMJQESA-N
MW396.51 g/mol
LogP4.27
Rot. Bonds9

About 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide

4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide (PubChem CID 155518968) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide
PubChem CID155518968
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C22H24N2O3S/c1-3-14-24(15-4-2)28(26,27)21-11-9-20(10-12-21)22(25)13-8-18-6-5-7-19(16-18)17-23/h5-13,16H,3-4,14-15H2,1-2H3/b13-8+
InChIKeyKMNSOGVLHRWNCE-MDWZMJQESA-N
XLogP4.27
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide 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 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide (CID 155518968) is 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1.
What is the InChIKey of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is KMNSOGVLHRWNCE-MDWZMJQESA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-14-24(15-4-2)28(26,27)21-11-9-20(10-12-21)22(25)13-8-18-6-5-7-19(16-18)17-23/h5-13,16H,3-4,14-15H2,1-2H3/b13-8+.
What are the key properties of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide?
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 396.51 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 155518968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).