1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea

C20H24ClN3O4S — CID 50996596

IUPAC1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O
InChIInChI=1S/C20H24ClN3O4S/c1-2-13-5-3-4-6-16(13)23-20(26)24-17-8-7-15(21)19(18(17)25)29(27,28)14-9-11-22-12-10-14/h3-8,14,22,25H,2,9-12H2,1H3,(H2,23,24,26)
InChIKeyKEIVOVSJTKSMSG-UHFFFAOYSA-N
MW437.95 g/mol
LogP3.78
Rot. Bonds5

About 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea

1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea (PubChem CID 50996596) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea
PubChem CID50996596
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Name1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O
InChIInChI=1S/C20H24ClN3O4S/c1-2-13-5-3-4-6-16(13)23-20(26)24-17-8-7-15(21)19(18(17)25)29(27,28)14-9-11-22-12-10-14/h3-8,14,22,25H,2,9-12H2,1H3,(H2,23,24,26)
InChIKeyKEIVOVSJTKSMSG-UHFFFAOYSA-N
XLogP3.78
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 53.78
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-[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-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea
CID 57264361
1-[4-chloro-2-hydroxy-3-(2-morpholin-2-ylethylsulfamoyl)phenyl]-3-(2-chlorophenyl)urea;hydrochloride
CID 69104530
1-(2,3-dichlorophenyl)-3-(2-ethylphenyl)urea
CID 108991483
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
CID 118554756
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-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 155248890
1-[4-chloro-3-(cyclopentylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 18373567
1-(3,5-dichlorophenyl)-3-(2-ethylphenyl)urea
CID 108991481
1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
CID 155248841
N-(2-ethylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119265832

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea?
The IUPAC name of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea (CID 50996596) is 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea.
What is the SMILES notation for 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea?
The canonical SMILES for 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea is CCc1ccccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O.
What is the InChIKey of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea?
The InChIKey is KEIVOVSJTKSMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c1-2-13-5-3-4-6-16(13)23-20(26)24-17-8-7-15(21)19(18(17)25)29(27,28)14-9-11-22-12-10-14/h3-8,14,22,25H,2,9-12H2,1H3,(H2,23,24,26).
What are the key properties of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea?
1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea has a molecular weight of 437.95 g/mol, XLogP of 3.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea is sourced from PubChem (CID 50996596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).