3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea

C23H33ClN2O3S — CID 22751091

IUPAC3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea
SMILESC/C(=C(/C)S(=O)(=O)NC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H33ClN2O3S/c1-17(19-13-15-20(24)16-14-19)18(2)30(28,29)25-23(27)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h13-16,21-22H,3-12H2,1-2H3,(H,25,27)/b18-17+
InChIKeyANVQPVQCEQIKCV-ISLYRVAYSA-N
MW453.05 g/mol
LogP6.10
Rot. Bonds5

About 3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea

3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea (PubChem CID 22751091) has the molecular formula C23H33ClN2O3S and a molecular weight of 453.05 g/mol. Its IUPAC name is 3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea.

Molecular Properties

Compound Name3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea
PubChem CID22751091
Molecular FormulaC23H33ClN2O3S
Molecular Weight453.05 g/mol
Exact Mass452.19
IUPAC Name3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea
SMILESC/C(=C(/C)S(=O)(=O)NC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H33ClN2O3S/c1-17(19-13-15-20(24)16-14-19)18(2)30(28,29)25-23(27)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h13-16,21-22H,3-12H2,1-2H3,(H,25,27)/b18-17+
InChIKeyANVQPVQCEQIKCV-ISLYRVAYSA-N
XLogP6.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.05
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea?
The IUPAC name of 3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea (CID 22751091) is 3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea.
What is the SMILES notation for 3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea?
The canonical SMILES for 3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea is C/C(=C(/C)S(=O)(=O)NC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea?
The InChIKey is ANVQPVQCEQIKCV-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H33ClN2O3S/c1-17(19-13-15-20(24)16-14-19)18(2)30(28,29)25-23(27)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h13-16,21-22H,3-12H2,1-2H3,(H,25,27)/b18-17+.
What are the key properties of 3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea?
3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea has a molecular weight of 453.05 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]sulfonyl-1,1-dicyclohexylurea is sourced from PubChem (CID 22751091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).