1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea

C18H21Cl2FN2O5S — CID 123799150

IUPAC1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea
SMILESO=C(NCC1CCC=C1Cl)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O
InChIInChI=1S/C18H21Cl2FN2O5S/c19-12-3-1-2-11(12)10-22-17(25)23-14-5-4-13(20)16(15(14)24)29(26,27)18(21)6-8-28-9-7-18/h3-5,11,24H,1-2,6-10H2,(H2,22,23,25)
InChIKeyVVGKQTXBLZWCDB-UHFFFAOYSA-N
MW467.35 g/mol
LogP3.95
Rot. Bonds5

About 1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea

1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea (PubChem CID 123799150) has the molecular formula C18H21Cl2FN2O5S and a molecular weight of 467.35 g/mol. Its IUPAC name is 1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea.

Molecular Properties

Compound Name1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea
PubChem CID123799150
Molecular FormulaC18H21Cl2FN2O5S
Molecular Weight467.35 g/mol
Exact Mass466.05
IUPAC Name1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea
SMILESO=C(NCC1CCC=C1Cl)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O
InChIInChI=1S/C18H21Cl2FN2O5S/c19-12-3-1-2-11(12)10-22-17(25)23-14-5-4-13(20)16(15(14)24)29(26,27)18(21)6-8-28-9-7-18/h3-5,11,24H,1-2,6-10H2,(H2,22,23,25)
InChIKeyVVGKQTXBLZWCDB-UHFFFAOYSA-N
XLogP3.95
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea 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 1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The IUPAC name of 1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea (CID 123799150) is 1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea.
What is the SMILES notation for 1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The canonical SMILES for 1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea is O=C(NCC1CCC=C1Cl)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O.
What is the InChIKey of 1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The InChIKey is VVGKQTXBLZWCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2FN2O5S/c19-12-3-1-2-11(12)10-22-17(25)23-14-5-4-13(20)16(15(14)24)29(26,27)18(21)6-8-28-9-7-18/h3-5,11,24H,1-2,6-10H2,(H2,22,23,25).
What are the key properties of 1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea?
1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea has a molecular weight of 467.35 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea is sourced from PubChem (CID 123799150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).