1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea

C19H19Cl2FN2O4S — CID 58180199

IUPAC1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCCCC2)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C19H19Cl2FN2O4S/c20-12-9-10-15(24-19(26)23-14-8-4-7-13(22)16(14)21)17(25)18(12)29(27,28)11-5-2-1-3-6-11/h4,7-11,25H,1-3,5-6H2,(H2,23,24,26)
InChIKeyFWUMHIMURFXCFH-UHFFFAOYSA-N
MW461.34 g/mol
LogP5.59
Rot. Bonds4

About 1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea

1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea (PubChem CID 58180199) has the molecular formula C19H19Cl2FN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is 1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
PubChem CID58180199
Molecular FormulaC19H19Cl2FN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.04
IUPAC Name1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCCCC2)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C19H19Cl2FN2O4S/c20-12-9-10-15(24-19(26)23-14-8-4-7-13(22)16(14)21)17(25)18(12)29(27,28)11-5-2-1-3-6-11/h4,7-11,25H,1-3,5-6H2,(H2,23,24,26)
InChIKeyFWUMHIMURFXCFH-UHFFFAOYSA-N
XLogP5.59
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.34
LogP ≤ 55.59
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-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The IUPAC name of 1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea (CID 58180199) is 1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea.
What is the SMILES notation for 1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The canonical SMILES for 1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCCCC2)c1O)Nc1cccc(F)c1Cl.
What is the InChIKey of 1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The InChIKey is FWUMHIMURFXCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O4S/c20-12-9-10-15(24-19(26)23-14-8-4-7-13(22)16(14)21)17(25)18(12)29(27,28)11-5-2-1-3-6-11/h4,7-11,25H,1-3,5-6H2,(H2,23,24,26).
What are the key properties of 1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea has a molecular weight of 461.34 g/mol, XLogP of 5.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea is sourced from PubChem (CID 58180199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).