ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate

C32H30N4O6S2 — CID 18806649

IUPACethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)S(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C32H30N4O6S2/c1-2-42-32(37)24-16-18-35(19-17-24)44(40,41)29-15-9-10-25(20-29)31-26(23-36(34-31)27-11-5-3-6-12-27)21-30(22-33)43(38,39)28-13-7-4-8-14-28/h3-15,20-21,23-24H,2,16-19H2,1H3/b30-21-
InChIKeyXCEXWZOLVAVXAF-OFWBYEQRSA-N
MW630.75 g/mol
LogP4.84
Rot. Bonds9

About ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 18806649) has the molecular formula C32H30N4O6S2 and a molecular weight of 630.75 g/mol. Its IUPAC name is ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID18806649
Molecular FormulaC32H30N4O6S2
Molecular Weight630.75 g/mol
Exact Mass630.16
IUPAC Nameethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)S(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C32H30N4O6S2/c1-2-42-32(37)24-16-18-35(19-17-24)44(40,41)29-15-9-10-25(20-29)31-26(23-36(34-31)27-11-5-3-6-12-27)21-30(22-33)43(38,39)28-13-7-4-8-14-28/h3-15,20-21,23-24H,2,16-19H2,1H3/b30-21-
InChIKeyXCEXWZOLVAVXAF-OFWBYEQRSA-N
XLogP4.84
TPSA139.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.75
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 4700964
ethyl 1-[3-[4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 6193356
(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806507
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18806473
(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806549
(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
ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 4700924
ethyl 1-[3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 6193385
ethyl 1-[3-[4-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 4700930
ethyl 1-[3-[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 4700933

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 18806649) is ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)S(=O)(=O)c3ccccc3)c2)CC1.
What is the InChIKey of ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is XCEXWZOLVAVXAF-OFWBYEQRSA-N. The full InChI is InChI=1S/C32H30N4O6S2/c1-2-42-32(37)24-16-18-35(19-17-24)44(40,41)29-15-9-10-25(20-29)31-26(23-36(34-31)27-11-5-3-6-12-27)21-30(22-33)43(38,39)28-13-7-4-8-14-28/h3-15,20-21,23-24H,2,16-19H2,1H3/b30-21-.
What are the key properties of ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 630.75 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 18806649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).