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

C22H25Cl2FN4O4S — CID 23650830

IUPAC1-[4-chloro-3-[[(1S,5S)-3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
SMILESCCNC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
InChIInChI=1S/C22H25Cl2FN4O4S/c1-2-26-12-10-13-6-7-14(11-12)29(13)34(32,33)21-15(23)8-9-18(20(21)30)28-22(31)27-17-5-3-4-16(25)19(17)24/h3-5,8-9,12-14,26,30H,2,6-7,10-11H2,1H3,(H2,27,28,31)/t13-,14-/m0/s1
InChIKeyUKEODWQYKLFNKV-KBPBESRZSA-N
MW531.44 g/mol
LogP4.78
Rot. Bonds6

About 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

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 (PubChem CID 23650830) has the molecular formula C22H25Cl2FN4O4S and a molecular weight of 531.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-chloro-3-[[(1S,5S)-3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
PubChem CID23650830
Molecular FormulaC22H25Cl2FN4O4S
Molecular Weight531.44 g/mol
Exact Mass530.10
IUPAC Name1-[4-chloro-3-[[(1S,5S)-3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-hydroxyphenyl]-3-(2-chloro-3-fluorophenyl)urea
SMILESCCNC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
InChIInChI=1S/C22H25Cl2FN4O4S/c1-2-26-12-10-13-6-7-14(11-12)29(13)34(32,33)21-15(23)8-9-18(20(21)30)28-22(31)27-17-5-3-4-16(25)19(17)24/h3-5,8-9,12-14,26,30H,2,6-7,10-11H2,1H3,(H2,27,28,31)/t13-,14-/m0/s1
InChIKeyUKEODWQYKLFNKV-KBPBESRZSA-N
XLogP4.78
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 58180208
1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 50996426
1-[4-chloro-3-(cyclopentylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 18373567
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-(cyclopropylmethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 11662688
1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea
CID 50996596
1-[3-[[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]-4-chloro-2-hydroxyphenyl]-3-(2-phenoxyphenyl)urea
CID 23651124
1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea
CID 57264361
N-(2-chloro-3-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 146337060

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O.
What is the InChIKey of 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?
The InChIKey is UKEODWQYKLFNKV-KBPBESRZSA-N. The full InChI is InChI=1S/C22H25Cl2FN4O4S/c1-2-26-12-10-13-6-7-14(11-12)29(13)34(32,33)21-15(23)8-9-18(20(21)30)28-22(31)27-17-5-3-4-16(25)19(17)24/h3-5,8-9,12-14,26,30H,2,6-7,10-11H2,1H3,(H2,27,28,31)/t13-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 531.44 g/mol, XLogP of 4.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23650830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).