3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid

C22H27F2NO5S — CID 71526681

IUPAC3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1Oc1cc(F)cc(F)c1
InChIInChI=1S/C22H27F2NO5S/c1-4-6-8-25(9-7-5-2)19-10-15(22(26)27)11-20(31(3,28)29)21(19)30-18-13-16(23)12-17(24)14-18/h10-14H,4-9H2,1-3H3,(H,26,27)
InChIKeyNIOYSOAOBQDHLH-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.27
Rot. Bonds11

About 3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid

3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid (PubChem CID 71526681) has the molecular formula C22H27F2NO5S and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid
PubChem CID71526681
Molecular FormulaC22H27F2NO5S
Molecular Weight455.52 g/mol
Exact Mass455.16
IUPAC Name3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1Oc1cc(F)cc(F)c1
InChIInChI=1S/C22H27F2NO5S/c1-4-6-8-25(9-7-5-2)19-10-15(22(26)27)11-20(31(3,28)29)21(19)30-18-13-16(23)12-17(24)14-18/h10-14H,4-9H2,1-3H3,(H,26,27)
InChIKeyNIOYSOAOBQDHLH-UHFFFAOYSA-N
XLogP5.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
CID 58033539
3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
CID 58033514
3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033368
3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
CID 123675315
3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid
CID 123453920
3-(dibutylamino)-5-[3-(dimethylamino)propylsulfamoyl]-4-phenoxybenzoic acid;3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid;3-(dibutylamino)-4-phenoxy-5-(phenylsulfamoyl)benzoic acid;3-(dibutylamino)-4-phenoxy-5-(sulfamoylamino)benzoic acid
CID 162164212
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
3-(dibutylamino)-N-methyl-4-phenoxy-N-propyl-5-sulfamoylbenzamide
CID 58033530
3-(dibutylamino)-4-ethylsulfanyl-5-sulfamoylbenzoic acid
CID 58033617
3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 66729129
propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033689
[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033513

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid (CID 71526681) is 3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid is CCCCN(CCCC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1Oc1cc(F)cc(F)c1.
What is the InChIKey of 3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid?
The InChIKey is NIOYSOAOBQDHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO5S/c1-4-6-8-25(9-7-5-2)19-10-15(22(26)27)11-20(31(3,28)29)21(19)30-18-13-16(23)12-17(24)14-18/h10-14H,4-9H2,1-3H3,(H,26,27).
What are the key properties of 3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid?
3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid has a molecular weight of 455.52 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 71526681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).