(E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile

C22H15N3O2S2 — CID 34307593

IUPAC(E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15N3O2S2/c23-15-20(29(26,27)19-10-5-2-6-11-19)14-17-16-25(18-8-3-1-4-9-18)24-22(17)21-12-7-13-28-21/h1-14,16H/b20-14+
InChIKeyRQDYIHKAOXQJMJ-XSFVSMFZSA-N
MW417.52 g/mol
LogP4.94
Rot. Bonds5

About (E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 34307593) has the molecular formula C22H15N3O2S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile
PubChem CID34307593
Molecular FormulaC22H15N3O2S2
Molecular Weight417.52 g/mol
Exact Mass417.06
IUPAC Name(E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15N3O2S2/c23-15-20(29(26,27)19-10-5-2-6-11-19)14-17-16-25(18-8-3-1-4-9-18)24-22(17)21-12-7-13-28-21/h1-14,16H/b20-14+
InChIKeyRQDYIHKAOXQJMJ-XSFVSMFZSA-N
XLogP4.94
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(2-methylphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2369988
(E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 6259308
(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806317
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
CID 8828373
(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18806473
2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3565859
(Z)-2-(benzenesulfonyl)-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 22529304
2-(benzenesulfonyl)-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3280510
(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 6306354
(Z)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52747167
1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
CID 56727062
2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4700105

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile (CID 34307593) is (E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is RQDYIHKAOXQJMJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H15N3O2S2/c23-15-20(29(26,27)19-10-5-2-6-11-19)14-17-16-25(18-8-3-1-4-9-18)24-22(17)21-12-7-13-28-21/h1-14,16H/b20-14+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 417.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 34307593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).