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

C23H18F2N2O4S — CID 16738141

IUPAC1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3F)cc2)cc1
InChIInChI=1S/C23H18F2N2O4S/c1-15-2-11-20(12-3-15)32(30,31)27-23(29)26-19-9-5-17(6-10-19)22(28)13-7-16-4-8-18(24)14-21(16)25/h2-14H,1H3,(H2,26,27,29)/b13-7+
InChIKeyLRXVEVNMLUJBTD-NTUHNPAUSA-N
MW456.47 g/mol
LogP4.68
Rot. Bonds6

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

1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 16738141) has the molecular formula C23H18F2N2O4S and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID16738141
Molecular FormulaC23H18F2N2O4S
Molecular Weight456.47 g/mol
Exact Mass456.10
IUPAC Name1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3F)cc2)cc1
InChIInChI=1S/C23H18F2N2O4S/c1-15-2-11-20(12-3-15)32(30,31)27-23(29)26-19-9-5-17(6-10-19)22(28)13-7-16-4-8-18(24)14-21(16)25/h2-14H,1H3,(H2,26,27,29)/b13-7+
InChIKeyLRXVEVNMLUJBTD-NTUHNPAUSA-N
XLogP4.68
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.68
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-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea (CID 16738141) is 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(F)cc3F)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is LRXVEVNMLUJBTD-NTUHNPAUSA-N. The full InChI is InChI=1S/C23H18F2N2O4S/c1-15-2-11-20(12-3-15)32(30,31)27-23(29)26-19-9-5-17(6-10-19)22(28)13-7-16-4-8-18(24)14-21(16)25/h2-14H,1H3,(H2,26,27,29)/b13-7+.
What are the key properties of 1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
1-[4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 456.47 g/mol, XLogP of 4.68, 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-(2,4-difluorophenyl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 16738141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).