acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide

C28H27N5O6S — CID 45128456

IUPACacetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC(=O)O.CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccco2)c1
InChIInChI=1S/C26H23N5O4S.C2H4O2/c1-30(2)36(33,34)24-12-6-8-19(15-24)25-21(18-31(29-25)22-9-4-3-5-10-22)14-20(16-27)26(32)28-17-23-11-7-13-35-23;1-2(3)4/h3-15,18H,17H2,1-2H3,(H,28,32);1H3,(H,3,4)/b20-14+;
InChIKeyNJZXGDCCGVIAOB-RANVTSCRSA-N
MW561.62 g/mol
LogP3.70
Rot. Bonds8

About acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide

acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 45128456) has the molecular formula C28H27N5O6S and a molecular weight of 561.62 g/mol. Its IUPAC name is acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Nameacetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID45128456
Molecular FormulaC28H27N5O6S
Molecular Weight561.62 g/mol
Exact Mass561.17
IUPAC Nameacetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC(=O)O.CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccco2)c1
InChIInChI=1S/C26H23N5O4S.C2H4O2/c1-30(2)36(33,34)24-12-6-8-19(15-24)25-21(18-31(29-25)22-9-4-3-5-10-22)14-20(16-27)26(32)28-17-23-11-7-13-35-23;1-2(3)4/h3-15,18H,17H2,1-2H3,(H,28,32);1H3,(H,3,4)/b20-14+;
InChIKeyNJZXGDCCGVIAOB-RANVTSCRSA-N
XLogP3.70
TPSA158.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide)
CID 163330559
(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2000944
2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4872744
3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 4699857
(Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18806526
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 2139820
(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806549
ethyl (Z)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6193239
ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4700833
2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 4700640
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 98169051
(E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 6056244

Frequently Asked Questions

What is the IUPAC name of acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide (CID 45128456) is acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide is CC(=O)O.CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccco2)c1.
What is the InChIKey of acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is NJZXGDCCGVIAOB-RANVTSCRSA-N. The full InChI is InChI=1S/C26H23N5O4S.C2H4O2/c1-30(2)36(33,34)24-12-6-8-19(15-24)25-21(18-31(29-25)22-9-4-3-5-10-22)14-20(16-27)26(32)28-17-23-11-7-13-35-23;1-2(3)4/h3-15,18H,17H2,1-2H3,(H,28,32);1H3,(H,3,4)/b20-14+;.
What are the key properties of acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide?
acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 561.62 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 45128456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).