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

C24H28N2O3S — CID 155562013

IUPACN,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C24H28N2O3S/c1-3-5-16-26(17-6-4-2)30(28,29)23-13-11-22(12-14-23)24(27)15-10-20-8-7-9-21(18-20)19-25/h7-15,18H,3-6,16-17H2,1-2H3/b15-10+
InChIKeyPZRIKWNOAQZQDI-XNTDXEJSSA-N
MW424.57 g/mol
LogP5.05
Rot. Bonds11

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

N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide (PubChem CID 155562013) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide
PubChem CID155562013
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC NameN,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C24H28N2O3S/c1-3-5-16-26(17-6-4-2)30(28,29)23-13-11-22(12-14-23)24(27)15-10-20-8-7-9-21(18-20)19-25/h7-15,18H,3-6,16-17H2,1-2H3/b15-10+
InChIKeyPZRIKWNOAQZQDI-XNTDXEJSSA-N
XLogP5.05
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-Acetylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 847259
4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 7528622
4-((2-(4-Tert-butylphenylsulfonyl)-6-oxo-1,2,3,4,6,7,8,8a-octahydroisoquinolin-8a-yl)methyl)benzonitrile
CID 44442964
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipropylbenzenesulfonamide
CID 155518968
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dipentylbenzenesulfonamide
CID 155527580
4-[2-[(3-Oxo-3-phenylpropyl)amino]ethyl]benzenesulfonamide
CID 163360684
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
1-[4-({3-[Methyl(2-phenylethyl)amino]-1-piperidinyl}sulfonyl)phenyl]ethanone
CID 23723372
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 25979312
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 51531440
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide
CID 155516326
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N-cyclopropylbenzenesulfonamide
CID 155558593

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide?
The IUPAC name of N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide (CID 155562013) is N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide?
The canonical SMILES for N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1.
What is the InChIKey of N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide?
The InChIKey is PZRIKWNOAQZQDI-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-3-5-16-26(17-6-4-2)30(28,29)23-13-11-22(12-14-23)24(27)15-10-20-8-7-9-21(18-20)19-25/h7-15,18H,3-6,16-17H2,1-2H3/b15-10+.
What are the key properties of N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide?
N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide has a molecular weight of 424.57 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide is sourced from PubChem (CID 155562013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).