4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid

C19H18Cl2FN3O6S — CID 67984428

IUPAC4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCN(C(=O)O)CC2)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C19H18Cl2FN3O6S/c20-11-4-5-14(24-18(27)23-13-3-1-2-12(22)15(13)21)16(26)17(11)32(30,31)10-6-8-25(9-7-10)19(28)29/h1-5,10,26H,6-9H2,(H,28,29)(H2,23,24,27)
InChIKeyAEAVECDTPGODQD-UHFFFAOYSA-N
MW506.34 g/mol
LogP4.40
Rot. Bonds4

About 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid

4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid (PubChem CID 67984428) has the molecular formula C19H18Cl2FN3O6S and a molecular weight of 506.34 g/mol. Its IUPAC name is 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid
PubChem CID67984428
Molecular FormulaC19H18Cl2FN3O6S
Molecular Weight506.34 g/mol
Exact Mass505.03
IUPAC Name4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCN(C(=O)O)CC2)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C19H18Cl2FN3O6S/c20-11-4-5-14(24-18(27)23-13-3-1-2-12(22)15(13)21)16(26)17(11)32(30,31)10-6-8-25(9-7-10)19(28)29/h1-5,10,26H,6-9H2,(H,28,29)(H2,23,24,27)
InChIKeyAEAVECDTPGODQD-UHFFFAOYSA-N
XLogP4.40
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 54.40
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

Elubrixin
CID 10479502
Danirixin
CID 24780598
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1-(4-Chloro-2-hydroxy-3-piperazin-1-ylsulfonylphenyl)-3-(2,3-dichlorophenyl)urea
CID 11599650
1-(4-Chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
CID 58180198
1-(4-Chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
CID 58180199
1-(4-Chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
CID 58180205
1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540482
1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540567
1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540730
1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554787
1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea
CID 118554809

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid (CID 67984428) is 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCN(C(=O)O)CC2)c1O)Nc1cccc(F)c1Cl.
What is the InChIKey of 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid?
The InChIKey is AEAVECDTPGODQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3O6S/c20-11-4-5-14(24-18(27)23-13-3-1-2-12(22)15(13)21)16(26)17(11)32(30,31)10-6-8-25(9-7-10)19(28)29/h1-5,10,26H,6-9H2,(H,28,29)(H2,23,24,27).
What are the key properties of 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid?
4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid has a molecular weight of 506.34 g/mol, XLogP of 4.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67984428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).