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

C17H15Cl2FN2O4S — CID 58180198

IUPAC1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCC2)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C17H15Cl2FN2O4S/c18-10-7-8-13(15(23)16(10)27(25,26)9-3-1-4-9)22-17(24)21-12-6-2-5-11(20)14(12)19/h2,5-9,23H,1,3-4H2,(H2,21,22,24)
InChIKeyOQJKJOAFUUBDIY-UHFFFAOYSA-N
MW433.29 g/mol
LogP4.81
Rot. Bonds4

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

1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea (PubChem CID 58180198) has the molecular formula C17H15Cl2FN2O4S and a molecular weight of 433.29 g/mol. Its IUPAC name is 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
PubChem CID58180198
Molecular FormulaC17H15Cl2FN2O4S
Molecular Weight433.29 g/mol
Exact Mass432.01
IUPAC Name1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCC2)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C17H15Cl2FN2O4S/c18-10-7-8-13(15(23)16(10)27(25,26)9-3-1-4-9)22-17(24)21-12-6-2-5-11(20)14(12)19/h2,5-9,23H,1,3-4H2,(H2,21,22,24)
InChIKeyOQJKJOAFUUBDIY-UHFFFAOYSA-N
XLogP4.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 54.81
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

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CID 10479502
Danirixin
CID 24780598
SB-332235
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1-(4-Chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
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1-(4-Chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
CID 58180205
1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540482
1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540567
1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
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1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554787
1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea
CID 118554809
1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554832

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The IUPAC name of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea (CID 58180198) is 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea.
What is the SMILES notation for 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The canonical SMILES for 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCC2)c1O)Nc1cccc(F)c1Cl.
What is the InChIKey of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The InChIKey is OQJKJOAFUUBDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O4S/c18-10-7-8-13(15(23)16(10)27(25,26)9-3-1-4-9)22-17(24)21-12-6-2-5-11(20)14(12)19/h2,5-9,23H,1,3-4H2,(H2,21,22,24).
What are the key properties of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea has a molecular weight of 433.29 g/mol, XLogP of 4.81, 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-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea is sourced from PubChem (CID 58180198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).