(E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile

C22H21N3O3S — CID 1294900

IUPAC(E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1Cn1nc(C)cc1C
InChIInChI=1S/C22H21N3O3S/c1-16-11-17(2)25(24-16)15-19-12-18(9-10-22(19)28-3)13-21(14-23)29(26,27)20-7-5-4-6-8-20/h4-13H,15H2,1-3H3/b21-13+
InChIKeyUONRSAWWRYVNTR-FYJGNVAPSA-N
MW407.50 g/mol
LogP3.90
Rot. Bonds6

About (E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile (PubChem CID 1294900) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile
PubChem CID1294900
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1Cn1nc(C)cc1C
InChIInChI=1S/C22H21N3O3S/c1-16-11-17(2)25(24-16)15-19-12-18(9-10-22(19)28-3)13-21(14-23)29(26,27)20-7-5-4-6-8-20/h4-13H,15H2,1-3H3/b21-13+
InChIKeyUONRSAWWRYVNTR-FYJGNVAPSA-N
XLogP3.90
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile (CID 1294900) is (E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile is COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1Cn1nc(C)cc1C.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile?
The InChIKey is UONRSAWWRYVNTR-FYJGNVAPSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-16-11-17(2)25(24-16)15-19-12-18(9-10-22(19)28-3)13-21(14-23)29(26,27)20-7-5-4-6-8-20/h4-13H,15H2,1-3H3/b21-13+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile has a molecular weight of 407.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 1294900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).