1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea

C18H18ClFN2O4S — CID 58180208

IUPAC1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCC2)c1O
InChIInChI=1S/C18H18ClFN2O4S/c1-10-13(20)6-3-7-14(10)21-18(24)22-15-9-8-12(19)17(16(15)23)27(25,26)11-4-2-5-11/h3,6-9,11,23H,2,4-5H2,1H3,(H2,21,22,24)
InChIKeyGCQKJESHSXHQRI-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.46
Rot. Bonds4

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

1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea (PubChem CID 58180208) has the molecular formula C18H18ClFN2O4S and a molecular weight of 412.87 g/mol. Its IUPAC name is 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea
PubChem CID58180208
Molecular FormulaC18H18ClFN2O4S
Molecular Weight412.87 g/mol
Exact Mass412.07
IUPAC Name1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCC2)c1O
InChIInChI=1S/C18H18ClFN2O4S/c1-10-13(20)6-3-7-14(10)21-18(24)22-15-9-8-12(19)17(16(15)23)27(25,26)11-4-2-5-11/h3,6-9,11,23H,2,4-5H2,1H3,(H2,21,22,24)
InChIKeyGCQKJESHSXHQRI-UHFFFAOYSA-N
XLogP4.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.46
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-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 50996426
1-[4-chloro-2-hydroxy-3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea
CID 58994916
1-[4-chloro-2-hydroxy-3-[[(1R,5S)-3-nitroso-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-3-(3-fluoro-2-methylphenyl)urea
CID 91358611
1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
CID 50996950
1-[4-chloro-3-[[(1S,5S)-3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
CID 23650830
1-[4-chloro-3-(cyclopentylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 18373567
1-(4-chloro-3-methylphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860179
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-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 144967279
1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123246393
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
CID 118554756
1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
CID 155249041

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea (CID 58180208) is 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea is Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCC2)c1O.
What is the InChIKey of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea?
The InChIKey is GCQKJESHSXHQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O4S/c1-10-13(20)6-3-7-14(10)21-18(24)22-15-9-8-12(19)17(16(15)23)27(25,26)11-4-2-5-11/h3,6-9,11,23H,2,4-5H2,1H3,(H2,21,22,24).
What are the key properties of 1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea?
1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea has a molecular weight of 412.87 g/mol, XLogP of 4.46, 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-(3-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 58180208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).