3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid

C22H29NO5S — CID 58033539

IUPAC3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C22H29NO5S/c1-4-6-13-23(14-7-5-2)19-15-17(22(24)25)16-20(29(3,26)27)21(19)28-18-11-9-8-10-12-18/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25)
InChIKeyIWKGVQGHNCPDKN-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.99
Rot. Bonds11

About 3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid

3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid (PubChem CID 58033539) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is 3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
PubChem CID58033539
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C22H29NO5S/c1-4-6-13-23(14-7-5-2)19-15-17(22(24)25)16-20(29(3,26)27)21(19)28-18-11-9-8-10-12-18/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25)
InChIKeyIWKGVQGHNCPDKN-UHFFFAOYSA-N
XLogP4.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
CID 58033514
3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033368
3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid
CID 71526681
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)-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
propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033689
3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
CID 123675315
[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033513
3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid
CID 58033671
3-(acetylsulfamoyl)-N-benzyl-5-(dibutylamino)-4-phenoxybenzamide
CID 123481443
N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide
CID 58033638

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid?
The IUPAC name of 3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid (CID 58033539) is 3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid.
What is the SMILES notation for 3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid?
The canonical SMILES for 3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid is CCCCN(CCCC)c1cc(C(=O)O)cc(S(C)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid?
The InChIKey is IWKGVQGHNCPDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-4-6-13-23(14-7-5-2)19-15-17(22(24)25)16-20(29(3,26)27)21(19)28-18-11-9-8-10-12-18/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25).
What are the key properties of 3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid?
3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid has a molecular weight of 419.54 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid is sourced from PubChem (CID 58033539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).