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

Related Compounds

1-[4-chloro-2-hydroxy-3-(3-methyloxolan-3-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540528
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
CID 118554756
1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea
CID 118554797
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea
CID 123701572
1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554793
6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole
CID 161070166
1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 144967279
1-[4-chloro-3-(cyclopropylmethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 11662688
1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936276
1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123246393
1-(2,3-dichlorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936237
1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912758

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).