1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea

C14H14Cl2F2N2O4S — CID 123701572

IUPAC1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea
SMILESCC(F)(F)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCC=C2Cl)c1O
InChIInChI=1S/C14H14Cl2F2N2O4S/c1-14(17,18)25(23,24)12-8(16)5-6-10(11(12)21)20-13(22)19-9-4-2-3-7(9)15/h3,5-6,9,21H,2,4H2,1H3,(H2,19,20,22)
InChIKeyCWCSRMNYJVURNE-UHFFFAOYSA-N
MW415.25 g/mol
LogP3.84
Rot. Bonds4

About 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea

1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea (PubChem CID 123701572) has the molecular formula C14H14Cl2F2N2O4S and a molecular weight of 415.25 g/mol. Its IUPAC name is 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea.

Molecular Properties

Compound Name1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea
PubChem CID123701572
Molecular FormulaC14H14Cl2F2N2O4S
Molecular Weight415.25 g/mol
Exact Mass414.00
IUPAC Name1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea
SMILESCC(F)(F)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCC=C2Cl)c1O
InChIInChI=1S/C14H14Cl2F2N2O4S/c1-14(17,18)25(23,24)12-8(16)5-6-10(11(12)21)20-13(22)19-9-4-2-3-7(9)15/h3,5-6,9,21H,2,4H2,1H3,(H2,19,20,22)
InChIKeyCWCSRMNYJVURNE-UHFFFAOYSA-N
XLogP3.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-2-hydroxyphenyl]urea
CID 129315986
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
CID 118554756
1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea
CID 129315963
1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea
CID 129316070
1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 144967279
1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554793
1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123246393
1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea
CID 118554797
1-[4-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 129316015
1-[4-chloro-2-hydroxy-3-(3-methyloxolan-3-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540528
1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123888434
1-[4-chloro-3-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554753

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea?
The IUPAC name of 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea (CID 123701572) is 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea.
What is the SMILES notation for 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea?
The canonical SMILES for 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea is CC(F)(F)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-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea?
The InChIKey is CWCSRMNYJVURNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F2N2O4S/c1-14(17,18)25(23,24)12-8(16)5-6-10(11(12)21)20-13(22)19-9-4-2-3-7(9)15/h3,5-6,9,21H,2,4H2,1H3,(H2,19,20,22).
What are the key properties of 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea?
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea has a molecular weight of 415.25 g/mol, XLogP of 3.84, 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-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea is sourced from PubChem (CID 123701572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).