(Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile

C18H13NO3S — CID 2142574

IUPAC(Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/C1=Cc2ccccc2OC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H13NO3S/c19-12-17(23(20,21)16-7-2-1-3-8-16)11-14-10-15-6-4-5-9-18(15)22-13-14/h1-11H,13H2/b17-11-
InChIKeyUMCNFTWVHVXCQF-BOPFTXTBSA-N
MW323.37 g/mol
LogP3.34
Rot. Bonds3

About (Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile (PubChem CID 2142574) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile
PubChem CID2142574
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name(Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/C1=Cc2ccccc2OC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H13NO3S/c19-12-17(23(20,21)16-7-2-1-3-8-16)11-14-10-15-6-4-5-9-18(15)22-13-14/h1-11H,13H2/b17-11-
InChIKeyUMCNFTWVHVXCQF-BOPFTXTBSA-N
XLogP3.34
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-(Benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
CID 3762724
2-(2-Hydroxy-3-((4-methylphenyl)sulfonyl)propoxy)benzonitrile
CID 4315612
3-[2-(Benzyloxy)phenyl]-2-[(4-methylphenyl)sulfonyl]acrylonitrile
CID 2304323
10,10-Dioxo-10H-10lambda*6*-phenoxathiine-3-carbonitrile
CID 10539063
4-Ethyl-phenoxathiine 10,10-dioxide
CID 10730054
4-Methyl-phenoxathiine 10,10-dioxide
CID 44307520
10,10-Dioxo-10H-10lambda*6*-phenoxathiine-2-carbonitrile
CID 44461228
2-[3-(Benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
CID 3251179
Benzonitrile, 4-(4-(methylsulfonyl)phenoxy)-
CID 514876
2-Fluoro-6-(4-(methylsulfinyl)phenoxy)benzonitrile
CID 621417
3-(4-Methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]acrylonitrile
CID 1576847
2-(Benzenesulfonyl)-3-[4-[(3,5-difluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2742087

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile (CID 2142574) is (Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile is N#C/C(=C/C1=Cc2ccccc2OC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile?
The InChIKey is UMCNFTWVHVXCQF-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H13NO3S/c19-12-17(23(20,21)16-7-2-1-3-8-16)11-14-10-15-6-4-5-9-18(15)22-13-14/h1-11H,13H2/b17-11-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile has a molecular weight of 323.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-(2H-chromen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 2142574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).