1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea

C12H15ClN2O3S — CID 22751101

IUPAC1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea
SMILESCCNC(=O)NS(=O)(=O)/C=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O3S/c1-3-14-12(16)15-19(17,18)8-9(2)10-4-6-11(13)7-5-10/h4-8H,3H2,1-2H3,(H2,14,15,16)/b9-8+
InChIKeyCCEGAIQTYXSUSR-CMDGGOBGSA-N
MW302.78 g/mol
LogP2.35
Rot. Bonds4

About 1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea

1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea (PubChem CID 22751101) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea.

Molecular Properties

Compound Name1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea
PubChem CID22751101
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea
SMILESCCNC(=O)NS(=O)(=O)/C=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O3S/c1-3-14-12(16)15-19(17,18)8-9(2)10-4-6-11(13)7-5-10/h4-8H,3H2,1-2H3,(H2,14,15,16)/b9-8+
InChIKeyCCEGAIQTYXSUSR-CMDGGOBGSA-N
XLogP2.35
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea?
The IUPAC name of 1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea (CID 22751101) is 1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea.
What is the SMILES notation for 1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea?
The canonical SMILES for 1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea is CCNC(=O)NS(=O)(=O)/C=C(\C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea?
The InChIKey is CCEGAIQTYXSUSR-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-3-14-12(16)15-19(17,18)8-9(2)10-4-6-11(13)7-5-10/h4-8H,3H2,1-2H3,(H2,14,15,16)/b9-8+.
What are the key properties of 1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea?
1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea has a molecular weight of 302.78 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonyl-3-ethylurea is sourced from PubChem (CID 22751101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).