(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile

C30H28N4O4S2 — CID 6306354

IUPAC(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C30H28N4O4S2/c1-23-10-14-27(15-11-23)39(35,36)29(21-31)20-25-22-34(26-8-4-2-5-9-26)32-30(25)24-12-16-28(17-13-24)40(37,38)33-18-6-3-7-19-33/h2,4-5,8-17,20,22H,3,6-7,18-19H2,1H3/b29-20+
InChIKeyXCYMZAQCMVXWQI-ZTKZIYFRSA-N
MW572.71 g/mol
LogP5.36
Rot. Bonds7

About (E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile

(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile (PubChem CID 6306354) has the molecular formula C30H28N4O4S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
PubChem CID6306354
Molecular FormulaC30H28N4O4S2
Molecular Weight572.71 g/mol
Exact Mass572.16
IUPAC Name(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C30H28N4O4S2/c1-23-10-14-27(15-11-23)39(35,36)29(21-31)20-25-22-34(26-8-4-2-5-9-26)32-30(25)24-12-16-28(17-13-24)40(37,38)33-18-6-3-7-19-33/h2,4-5,8-17,20,22H,3,6-7,18-19H2,1H3/b29-20+
InChIKeyXCYMZAQCMVXWQI-ZTKZIYFRSA-N
XLogP5.36
TPSA113.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806507
(Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 18806703
3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4701031
(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18806473
ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 18806649
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
CID 8828373
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 22529315
(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 18806366
2-(benzenesulfonyl)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3565859
3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3280646
(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806549

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile (CID 6306354) is (E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile?
The InChIKey is XCYMZAQCMVXWQI-ZTKZIYFRSA-N. The full InChI is InChI=1S/C30H28N4O4S2/c1-23-10-14-27(15-11-23)39(35,36)29(21-31)20-25-22-34(26-8-4-2-5-9-26)32-30(25)24-12-16-28(17-13-24)40(37,38)33-18-6-3-7-19-33/h2,4-5,8-17,20,22H,3,6-7,18-19H2,1H3/b29-20+.
What are the key properties of (E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile?
(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 572.71 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 6306354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).