(E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile

C16H14N2O2S — CID 2959128

IUPAC(E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile
SMILESCc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O2S/c1-13-7-9-14(10-8-13)18-12-16(11-17)21(19,20)15-5-3-2-4-6-15/h2-10,12,18H,1H3/b16-12+
InChIKeyKGWNDNYWWSDMQJ-FOWTUZBSSA-N
MW298.37 g/mol
LogP3.25
Rot. Bonds4

About (E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile (PubChem CID 2959128) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile
PubChem CID2959128
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name(E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile
SMILESCc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O2S/c1-13-7-9-14(10-8-13)18-12-16(11-17)21(19,20)15-5-3-2-4-6-15/h2-10,12,18H,1H3/b16-12+
InChIKeyKGWNDNYWWSDMQJ-FOWTUZBSSA-N
XLogP3.25
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-((Phenylmethyl)amino)benzenesulfonamide
CID 2755709
Ap4A-IN-1
CID 132274427
(Z)-2-(benzenesulfonyl)-3-propylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 132274432
(Z)-2-(benzenesulfonyl)-3-isopropylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 132274433
4-(2-{[4-(Dimethylamino)benzyl]amino}ethyl)benzenesulfonamide hydrochloride
CID 4723880
N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline
CID 2142011
4-[[benzyl(propyl)amino]methyl]-N-[2-(4-ethylsulfonylphenyl)ethyl]aniline
CID 141738532
(Z)-2-(benzenesulfonyl)-3-(3-ethylanilino)-3-methylsulfanyl-prop-2-enenitrile
CID 132274439
(Z)-2-(benzenesulfonyl)-3-methylsulfanyl-3-(3-propylanilino)prop-2-enenitrile
CID 132274440
N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline
CID 1291835
4-[[4-(Dimethylamino)phenyl]methylamino]benzenesulfonamide
CID 2755712
N-(4-(2-Cyano-2-((4-methylphenyl)sulfonyl)vinyl)phenyl)ethanamide
CID 2063376

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile (CID 2959128) is (E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile is Cc1ccc(N/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile?
The InChIKey is KGWNDNYWWSDMQJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-13-7-9-14(10-8-13)18-12-16(11-17)21(19,20)15-5-3-2-4-6-15/h2-10,12,18H,1H3/b16-12+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile has a molecular weight of 298.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 2959128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).