1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea

C23H19FN2O4S — CID 16738351

IUPAC1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C23H19FN2O4S/c1-16-2-13-21(14-3-16)31(29,30)26-23(28)25-20-11-7-18(8-12-20)22(27)15-6-17-4-9-19(24)10-5-17/h2-15H,1H3,(H2,25,26,28)/b15-6+
InChIKeyPPVVWQOLUFYRCA-GIDUJCDVSA-N
MW438.48 g/mol
LogP4.54
Rot. Bonds6

About 1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea

1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 16738351) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID16738351
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Name1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C23H19FN2O4S/c1-16-2-13-21(14-3-16)31(29,30)26-23(28)25-20-11-7-18(8-12-20)22(27)15-6-17-4-9-19(24)10-5-17/h2-15H,1H3,(H2,25,26,28)/b15-6+
InChIKeyPPVVWQOLUFYRCA-GIDUJCDVSA-N
XLogP4.54
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea (CID 16738351) is 1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is PPVVWQOLUFYRCA-GIDUJCDVSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-16-2-13-21(14-3-16)31(29,30)26-23(28)25-20-11-7-18(8-12-20)22(27)15-6-17-4-9-19(24)10-5-17/h2-15H,1H3,(H2,25,26,28)/b15-6+.
What are the key properties of 1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 438.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 16738351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).