5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid

C20H24ClFN2O4S — CID 70529386

IUPAC5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid
SMILESCCN(CC)c1c(F)cc(S(=O)(=O)N(C)CCc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C20H24ClFN2O4S/c1-4-24(5-2)19-17(20(25)26)12-16(13-18(19)22)29(27,28)23(3)11-10-14-6-8-15(21)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,26)
InChIKeyIHQJMYWITVPHQZ-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.89
Rot. Bonds9

About 5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid

5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid (PubChem CID 70529386) has the molecular formula C20H24ClFN2O4S and a molecular weight of 442.94 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid
PubChem CID70529386
Molecular FormulaC20H24ClFN2O4S
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC Name5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid
SMILESCCN(CC)c1c(F)cc(S(=O)(=O)N(C)CCc2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C20H24ClFN2O4S/c1-4-24(5-2)19-17(20(25)26)12-16(13-18(19)22)29(27,28)23(3)11-10-14-6-8-15(21)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,26)
InChIKeyIHQJMYWITVPHQZ-UHFFFAOYSA-N
XLogP3.89
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
CID 63693254
2-chloro-3-fluoro-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654996
3,4-difluoro-N-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 110757618
2-chloro-3-[2-(4-chlorophenyl)ethyl-ethylsulfamoyl]benzoic acid
CID 70530892
2-fluoro-5-[methyl(phosphanylmethyl)sulfamoyl]benzoic acid
CID 155444287
5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid
CID 70530669
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
4-[methyl(2-phenylethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61068586
5-[2-(dimethylamino)ethyl]-2-fluorobenzoic acid
CID 105464870
2-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435612
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951203

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid?
The IUPAC name of 5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid (CID 70529386) is 5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid is CCN(CC)c1c(F)cc(S(=O)(=O)N(C)CCc2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid?
The InChIKey is IHQJMYWITVPHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O4S/c1-4-24(5-2)19-17(20(25)26)12-16(13-18(19)22)29(27,28)23(3)11-10-14-6-8-15(21)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,26).
What are the key properties of 5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid?
5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid has a molecular weight of 442.94 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethyl-methylsulfamoyl]-2-(diethylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 70529386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).