(E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile

C23H19ClN2O2S2 — CID 2135952

IUPAC(E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile
SMILESCc1cccc(N/C(SCc2ccccc2Cl)=C(/C#N)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O2S2/c1-17-8-7-10-19(14-17)26-23(29-16-18-9-5-6-13-21(18)24)22(15-25)30(27,28)20-11-3-2-4-12-20/h2-14,26H,16H2,1H3/b23-22+
InChIKeyHRQSSECECSRIQQ-GHVJWSGMSA-N
MW455.00 g/mol
LogP6.16
Rot. Bonds7

About (E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile (PubChem CID 2135952) has the molecular formula C23H19ClN2O2S2 and a molecular weight of 455.00 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile
PubChem CID2135952
Molecular FormulaC23H19ClN2O2S2
Molecular Weight455.00 g/mol
Exact Mass454.06
IUPAC Name(E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile
SMILESCc1cccc(N/C(SCc2ccccc2Cl)=C(/C#N)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O2S2/c1-17-8-7-10-19(14-17)26-23(29-16-18-9-5-6-13-21(18)24)22(15-25)30(27,28)20-11-3-2-4-12-20/h2-14,26H,16H2,1H3/b23-22+
InChIKeyHRQSSECECSRIQQ-GHVJWSGMSA-N
XLogP6.16
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile
CID 3736503
(E)-2-(benzenesulfonyl)-3-(2,6-diethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
CID 46257461
2-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)acetamide
CID 7731405
5-(benzenesulfonamido)-2-chloro-N-(3-methylphenyl)benzamide
CID 99954577
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-cyanophenyl)acetamide
CID 9269727
1-chloro-2-[(4-methylphenyl)sulfonylsulfanylmethyl]benzene
CID 23464236
4-[(2-chlorophenyl)methoxy]-N-(3-methylphenyl)benzamide
CID 8813273
N'-(2,6-dichlorophenyl)-N-(3-methylphenyl)propanediamide
CID 108953078
N-(3-acetamidophenyl)-2-(2-chlorophenyl)acetamide
CID 7914432
N-(3-methylphenyl)acetamide
CID 10843
1-cyano-N-(3-methylphenyl)methanethioamide
CID 4569195
2-(2-chloro-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 51343168

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile (CID 2135952) is (E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile is Cc1cccc(N/C(SCc2ccccc2Cl)=C(/C#N)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile?
The InChIKey is HRQSSECECSRIQQ-GHVJWSGMSA-N. The full InChI is InChI=1S/C23H19ClN2O2S2/c1-17-8-7-10-19(14-17)26-23(29-16-18-9-5-6-13-21(18)24)22(15-25)30(27,28)20-11-3-2-4-12-20/h2-14,26H,16H2,1H3/b23-22+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile has a molecular weight of 455.00 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 2135952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).