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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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).