(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C28H24N4O5S2 — CID 18806473

IUPAC(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H24N4O5S2/c29-20-27(38(33,34)25-11-5-2-6-12-25)19-23-21-32(24-9-3-1-4-10-24)30-28(23)22-8-7-13-26(18-22)39(35,36)31-14-16-37-17-15-31/h1-13,18-19,21H,14-17H2/b27-19-
InChIKeyHEJUKXCKDLCHBL-DIBXZPPDSA-N
MW560.66 g/mol
LogP3.90
Rot. Bonds7

About (Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 18806473) has the molecular formula C28H24N4O5S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID18806473
Molecular FormulaC28H24N4O5S2
Molecular Weight560.66 g/mol
Exact Mass560.12
IUPAC Name(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H24N4O5S2/c29-20-27(38(33,34)25-11-5-2-6-12-25)19-23-21-32(24-9-3-1-4-10-24)30-28(23)22-8-7-13-26(18-22)39(35,36)31-14-16-37-17-15-31/h1-13,18-19,21H,14-17H2/b27-19-
InChIKeyHEJUKXCKDLCHBL-DIBXZPPDSA-N
XLogP3.90
TPSA122.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3823160
(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806507
(E)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 2013769
3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4701031
ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 18806649
(Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 18806703
2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4700609
(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 6306354
(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806549
(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806317
2-(benzenesulfonyl)-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4700105
(Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806551

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 18806473) is (Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is HEJUKXCKDLCHBL-DIBXZPPDSA-N. The full InChI is InChI=1S/C28H24N4O5S2/c29-20-27(38(33,34)25-11-5-2-6-12-25)19-23-21-32(24-9-3-1-4-10-24)30-28(23)22-8-7-13-26(18-22)39(35,36)31-14-16-37-17-15-31/h1-13,18-19,21H,14-17H2/b27-19-.
What are the key properties of (Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 560.66 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 18806473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).