1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea

C21H21Cl2FN2O4S — CID 50996950

IUPAC1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2C[C@H]3CC[C@H](C2)C3)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN2O4S/c22-14-6-7-17(26-21(28)25-16-3-1-2-15(24)18(16)23)19(27)20(14)31(29,30)13-9-11-4-5-12(8-11)10-13/h1-3,6-7,11-13,27H,4-5,8-10H2,(H2,25,26,28)/t11-,12-/m0/s1
InChIKeyDWQXBWGTAJDFCE-RYUDHWBXSA-N
MW487.38 g/mol
LogP5.83
Rot. Bonds4

About 1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea

1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea (PubChem CID 50996950) has the molecular formula C21H21Cl2FN2O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is 1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
PubChem CID50996950
Molecular FormulaC21H21Cl2FN2O4S
Molecular Weight487.38 g/mol
Exact Mass486.06
IUPAC Name1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2C[C@H]3CC[C@H](C2)C3)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN2O4S/c22-14-6-7-17(26-21(28)25-16-3-1-2-15(24)18(16)23)19(27)20(14)31(29,30)13-9-11-4-5-12(8-11)10-13/h1-3,6-7,11-13,27H,4-5,8-10H2,(H2,25,26,28)/t11-,12-/m0/s1
InChIKeyDWQXBWGTAJDFCE-RYUDHWBXSA-N
XLogP5.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 55.83
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-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 58180208
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CID 58994916
1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 50996426
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-(cyclopropylmethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 11662688
1-[4-chloro-3-(cyclopentylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 18373567
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-[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-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea
CID 11627659
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-(pyridin-4-ylsulfamoyl)phenyl]-3-(2,3-dichlorophenyl)urea
CID 142651434
1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea
CID 129316070

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea?
The IUPAC name of 1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea (CID 50996950) is 1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea?
The canonical SMILES for 1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2C[C@H]3CC[C@H](C2)C3)c1O)Nc1cccc(F)c1Cl.
What is the InChIKey of 1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea?
The InChIKey is DWQXBWGTAJDFCE-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O4S/c22-14-6-7-17(26-21(28)25-16-3-1-2-15(24)18(16)23)19(27)20(14)31(29,30)13-9-11-4-5-12(8-11)10-13/h1-3,6-7,11-13,27H,4-5,8-10H2,(H2,25,26,28)/t11-,12-/m0/s1.
What are the key properties of 1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea?
1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea has a molecular weight of 487.38 g/mol, XLogP of 5.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1S,5S)-3-bicyclo[3.2.1]octanyl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea is sourced from PubChem (CID 50996950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).