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

C19H21ClFN3O4S — CID 50996426

IUPAC1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O
InChIInChI=1S/C19H21ClFN3O4S/c1-11-14(21)3-2-4-15(11)23-19(26)24-16-6-5-13(20)18(17(16)25)29(27,28)12-7-9-22-10-8-12/h2-6,12,22,25H,7-10H2,1H3,(H2,23,24,26)
InChIKeyOCOZZPSPYJQSBG-UHFFFAOYSA-N
MW441.91 g/mol
LogP3.66
Rot. Bonds4

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

1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea (PubChem CID 50996426) has the molecular formula C19H21ClFN3O4S and a molecular weight of 441.91 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea
PubChem CID50996426
Molecular FormulaC19H21ClFN3O4S
Molecular Weight441.91 g/mol
Exact Mass441.09
IUPAC Name1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea
SMILESCc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O
InChIInChI=1S/C19H21ClFN3O4S/c1-11-14(21)3-2-4-15(11)23-19(26)24-16-6-5-13(20)18(17(16)25)29(27,28)12-7-9-22-10-8-12/h2-6,12,22,25H,7-10H2,1H3,(H2,23,24,26)
InChIKeyOCOZZPSPYJQSBG-UHFFFAOYSA-N
XLogP3.66
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea (CID 50996426) is 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea is Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O.
What is the InChIKey of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea?
The InChIKey is OCOZZPSPYJQSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O4S/c1-11-14(21)3-2-4-15(11)23-19(26)24-16-6-5-13(20)18(17(16)25)29(27,28)12-7-9-22-10-8-12/h2-6,12,22,25H,7-10H2,1H3,(H2,23,24,26).
What are the key properties of 1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea?
1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea has a molecular weight of 441.91 g/mol, XLogP of 3.66, 4 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-(3-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 50996426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).