(E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile

C27H22ClN3O4S — CID 1295286

IUPAC(E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H22ClN3O4S/c1-34-25-13-10-20(15-26(25)35-2)27-21(18-31(30-27)17-19-8-11-22(28)12-9-19)14-24(16-29)36(32,33)23-6-4-3-5-7-23/h3-15,18H,17H2,1-2H3/b24-14+
InChIKeyRGSDTOPVHHJOHU-ZVHZXABRSA-N
MW520.01 g/mol
LogP5.61
Rot. Bonds8

About (E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile (PubChem CID 1295286) has the molecular formula C27H22ClN3O4S and a molecular weight of 520.01 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
PubChem CID1295286
Molecular FormulaC27H22ClN3O4S
Molecular Weight520.01 g/mol
Exact Mass519.10
IUPAC Name(E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H22ClN3O4S/c1-34-25-13-10-20(15-26(25)35-2)27-21(18-31(30-27)17-19-8-11-22(28)12-9-19)14-24(16-29)36(32,33)23-6-4-3-5-7-23/h3-15,18H,17H2,1-2H3/b24-14+
InChIKeyRGSDTOPVHHJOHU-ZVHZXABRSA-N
XLogP5.61
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile (CID 1295286) is (E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile is COc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?
The InChIKey is RGSDTOPVHHJOHU-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H22ClN3O4S/c1-34-25-13-10-20(15-26(25)35-2)27-21(18-31(30-27)17-19-8-11-22(28)12-9-19)14-24(16-29)36(32,33)23-6-4-3-5-7-23/h3-15,18H,17H2,1-2H3/b24-14+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 520.01 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[1-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 1295286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).