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

C30H28N4O4S2 — CID 18806507

IUPAC(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C30H28N4O4S2/c1-23-13-15-27(16-14-23)39(35,36)29(21-31)20-25-22-34(26-10-4-2-5-11-26)32-30(25)24-9-8-12-28(19-24)40(37,38)33-17-6-3-7-18-33/h2,4-5,8-16,19-20,22H,3,6-7,17-18H2,1H3/b29-20-
InChIKeyRFQIFXZLXMFIHN-BRPDVVIDSA-N
MW572.71 g/mol
LogP5.36
Rot. Bonds7

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

(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile (PubChem CID 18806507) has the molecular formula C30H28N4O4S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is (Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
PubChem CID18806507
Molecular FormulaC30H28N4O4S2
Molecular Weight572.71 g/mol
Exact Mass572.16
IUPAC Name(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C30H28N4O4S2/c1-23-13-15-27(16-14-23)39(35,36)29(21-31)20-25-22-34(26-10-4-2-5-11-26)32-30(25)24-9-8-12-28(19-24)40(37,38)33-17-6-3-7-18-33/h2,4-5,8-16,19-20,22H,3,6-7,17-18H2,1H3/b29-20-
InChIKeyRFQIFXZLXMFIHN-BRPDVVIDSA-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

(E)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 6306354
(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
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806549
(Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806551
2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 4700640
(E)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 2013769
(Z)-2-(benzenesulfonyl)-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806317
2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3823160

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile (CID 18806507) is (Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of (Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile?
The InChIKey is RFQIFXZLXMFIHN-BRPDVVIDSA-N. The full InChI is InChI=1S/C30H28N4O4S2/c1-23-13-15-27(16-14-23)39(35,36)29(21-31)20-25-22-34(26-10-4-2-5-11-26)32-30(25)24-9-8-12-28(19-24)40(37,38)33-17-6-3-7-18-33/h2,4-5,8-16,19-20,22H,3,6-7,17-18H2,1H3/b29-20-.
What are the key properties of (Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile?
(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-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 (Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 18806507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).