(E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate

C21H17N2O4S- — CID 7897230

IUPAC(E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1
InChIInChI=1S/C21H18N2O4S/c24-21(25)10-5-16-3-8-20(9-4-16)28(26,27)23-19-6-1-17(2-7-19)15-18-11-13-22-14-12-18/h1-14,23H,15H2,(H,24,25)/p-1/b10-5+
InChIKeyPLTKCDFJDBQSBQ-BJMVGYQFSA-M
MW393.44 g/mol
LogP2.24
Rot. Bonds7

About (E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate

(E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate (PubChem CID 7897230) has the molecular formula C21H17N2O4S- and a molecular weight of 393.44 g/mol. Its IUPAC name is (E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
PubChem CID7897230
Molecular FormulaC21H17N2O4S-
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name(E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1
InChIInChI=1S/C21H18N2O4S/c24-21(25)10-5-16-3-8-20(9-4-16)28(26,27)23-19-6-1-17(2-7-19)15-18-11-13-22-14-12-18/h1-14,23H,15H2,(H,24,25)/p-1/b10-5+
InChIKeyPLTKCDFJDBQSBQ-BJMVGYQFSA-M
XLogP2.24
TPSA99.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

zinc bis((E)-3-pyridin-4-ylprop-2-enoate)
CID 101142220
(E)-2-(4-methylphenyl)-N-[4-(pyridin-4-ylmethyl)phenyl]ethenesulfonamide
CID 90481148
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
N-[4-(pyridin-4-ylmethyl)phenyl]methanesulfonamide
CID 56920768
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
(E)-N-hydroxy-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 10914552
3-[(4-methylphenyl)sulfonylamino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 92505181
(E)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
CID 171778513
(E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2554303
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate (CID 7897230) is (E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate is O=C([O-])/C=C/c1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
The InChIKey is PLTKCDFJDBQSBQ-BJMVGYQFSA-M. The full InChI is InChI=1S/C21H18N2O4S/c24-21(25)10-5-16-3-8-20(9-4-16)28(26,27)23-19-6-1-17(2-7-19)15-18-11-13-22-14-12-18/h1-14,23H,15H2,(H,24,25)/p-1/b10-5+.
What are the key properties of (E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate?
(E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate has a molecular weight of 393.44 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 7897230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).