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

C18H17Cl2FN2O4S — CID 58180205

IUPAC1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCCC2)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C18H17Cl2FN2O4S/c19-11-8-9-14(16(24)17(11)28(26,27)10-4-1-2-5-10)23-18(25)22-13-7-3-6-12(21)15(13)20/h3,6-10,24H,1-2,4-5H2,(H2,22,23,25)
InChIKeyYIZKXDBXMQGWKD-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.20
Rot. Bonds4

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

1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea (PubChem CID 58180205) has the molecular formula C18H17Cl2FN2O4S and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
PubChem CID58180205
Molecular FormulaC18H17Cl2FN2O4S
Molecular Weight447.32 g/mol
Exact Mass446.03
IUPAC Name1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCCC2)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C18H17Cl2FN2O4S/c19-11-8-9-14(16(24)17(11)28(26,27)10-4-1-2-5-10)23-18(25)22-13-7-3-6-12(21)15(13)20/h3,6-10,24H,1-2,4-5H2,(H2,22,23,25)
InChIKeyYIZKXDBXMQGWKD-UHFFFAOYSA-N
XLogP5.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)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-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The IUPAC name of 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea (CID 58180205) is 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea.
What is the SMILES notation for 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The canonical SMILES for 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCCC2)c1O)Nc1cccc(F)c1Cl.
What is the InChIKey of 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The InChIKey is YIZKXDBXMQGWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O4S/c19-11-8-9-14(16(24)17(11)28(26,27)10-4-1-2-5-10)23-18(25)22-13-7-3-6-12(21)15(13)20/h3,6-10,24H,1-2,4-5H2,(H2,22,23,25).
What are the key properties of 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea has a molecular weight of 447.32 g/mol, XLogP of 5.20, 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-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea is sourced from PubChem (CID 58180205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).