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

C22H16Cl2N2O4S — CID 16734964

IUPAC1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2N2O4S/c23-17-6-1-15(2-7-17)3-14-21(27)16-4-10-19(11-5-16)25-22(28)26-31(29,30)20-12-8-18(24)9-13-20/h1-14H,(H2,25,26,28)/b14-3+
InChIKeyRLBRDBTYBUYLSP-LZWSPWQCSA-N
MW475.35 g/mol
LogP5.40
Rot. Bonds6

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

1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea (PubChem CID 16734964) has the molecular formula C22H16Cl2N2O4S and a molecular weight of 475.35 g/mol. Its IUPAC name is 1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea
PubChem CID16734964
Molecular FormulaC22H16Cl2N2O4S
Molecular Weight475.35 g/mol
Exact Mass474.02
IUPAC Name1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2N2O4S/c23-17-6-1-15(2-7-17)3-14-21(27)16-4-10-19(11-5-16)25-22(28)26-31(29,30)20-12-8-18(24)9-13-20/h1-14H,(H2,25,26,28)/b14-3+
InChIKeyRLBRDBTYBUYLSP-LZWSPWQCSA-N
XLogP5.40
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 55.40
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-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea?
The IUPAC name of 1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea (CID 16734964) is 1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea.
What is the SMILES notation for 1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea?
The canonical SMILES for 1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea is O=C(Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea?
The InChIKey is RLBRDBTYBUYLSP-LZWSPWQCSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4S/c23-17-6-1-15(2-7-17)3-14-21(27)16-4-10-19(11-5-16)25-22(28)26-31(29,30)20-12-8-18(24)9-13-20/h1-14H,(H2,25,26,28)/b14-3+.
What are the key properties of 1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea?
1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea has a molecular weight of 475.35 g/mol, XLogP of 5.40, 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-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea is sourced from PubChem (CID 16734964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).