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

C26H32N2O3S — CID 155527580

IUPAC4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide
SMILESCCCCCN(CCCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H32N2O3S/c1-3-5-7-18-28(19-8-6-4-2)32(30,31)25-15-13-24(14-16-25)26(29)17-12-22-10-9-11-23(20-22)21-27/h9-17,20H,3-8,18-19H2,1-2H3/b17-12+
InChIKeyKSVZDKHRYOARAP-SFQUDFHCSA-N
MW452.62 g/mol
LogP5.83
Rot. Bonds13

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

4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide (PubChem CID 155527580) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide
PubChem CID155527580
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide
SMILESCCCCCN(CCCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H32N2O3S/c1-3-5-7-18-28(19-8-6-4-2)32(30,31)25-15-13-24(14-16-25)26(29)17-12-22-10-9-11-23(20-22)21-27/h9-17,20H,3-8,18-19H2,1-2H3/b17-12+
InChIKeyKSVZDKHRYOARAP-SFQUDFHCSA-N
XLogP5.83
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide (CID 155527580) is 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide is CCCCCN(CCCCC)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-dipentylbenzenesulfonamide?
The InChIKey is KSVZDKHRYOARAP-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-3-5-7-18-28(19-8-6-4-2)32(30,31)25-15-13-24(14-16-25)26(29)17-12-22-10-9-11-23(20-22)21-27/h9-17,20H,3-8,18-19H2,1-2H3/b17-12+.
What are the key properties of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide?
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide has a molecular weight of 452.62 g/mol, XLogP of 5.83, 13 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-dipentylbenzenesulfonamide is sourced from PubChem (CID 155527580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).