1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea

C15H18Cl2N2O4S — CID 118554836

IUPAC1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea
SMILESCC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCC=C2Cl)c1O
InChIInChI=1S/C15H18Cl2N2O4S/c1-8(2)24(22,23)14-10(17)6-7-12(13(14)20)19-15(21)18-11-5-3-4-9(11)16/h4,6-8,11,20H,3,5H2,1-2H3,(H2,18,19,21)
InChIKeyLOYBNPNJODCOIF-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.63
Rot. Bonds4

About 1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea

1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea (PubChem CID 118554836) has the molecular formula C15H18Cl2N2O4S and a molecular weight of 393.29 g/mol. Its IUPAC name is 1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea
PubChem CID118554836
Molecular FormulaC15H18Cl2N2O4S
Molecular Weight393.29 g/mol
Exact Mass392.04
IUPAC Name1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea
SMILESCC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCC=C2Cl)c1O
InChIInChI=1S/C15H18Cl2N2O4S/c1-8(2)24(22,23)14-10(17)6-7-12(13(14)20)19-15(21)18-11-5-3-4-9(11)16/h4,6-8,11,20H,3,5H2,1-2H3,(H2,18,19,21)
InChIKeyLOYBNPNJODCOIF-UHFFFAOYSA-N
XLogP3.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea?
The IUPAC name of 1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea (CID 118554836) is 1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea?
The canonical SMILES for 1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea is CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCC=C2Cl)c1O.
What is the InChIKey of 1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea?
The InChIKey is LOYBNPNJODCOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O4S/c1-8(2)24(22,23)14-10(17)6-7-12(13(14)20)19-15(21)18-11-5-3-4-9(11)16/h4,6-8,11,20H,3,5H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea?
1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea has a molecular weight of 393.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorocyclopent-2-en-1-yl)-3-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)urea is sourced from PubChem (CID 118554836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).