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

C23H32N2O5S — CID 58033368

IUPAC3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)NCC)c1Oc1ccccc1
InChIInChI=1S/C23H32N2O5S/c1-4-7-14-25(15-8-5-2)20-16-18(23(26)27)17-21(31(28,29)24-6-3)22(20)30-19-12-10-9-11-13-19/h9-13,16-17,24H,4-8,14-15H2,1-3H3,(H,26,27)
InChIKeyWDBPVTSHJQYEHV-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.88
Rot. Bonds13

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

3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid (PubChem CID 58033368) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
PubChem CID58033368
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)NCC)c1Oc1ccccc1
InChIInChI=1S/C23H32N2O5S/c1-4-7-14-25(15-8-5-2)20-16-18(23(26)27)17-21(31(28,29)24-6-3)22(20)30-19-12-10-9-11-13-19/h9-13,16-17,24H,4-8,14-15H2,1-3H3,(H,26,27)
InChIKeyWDBPVTSHJQYEHV-UHFFFAOYSA-N
XLogP4.88
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
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-(acetylsulfamoyl)-N-benzyl-5-(dibutylamino)-4-phenoxybenzamide
CID 123481443
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
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-(dibutylamino)-N-methyl-4-phenoxy-N-propyl-5-sulfamoylbenzamide
CID 58033530
3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid
CID 71526681
propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033689
3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
CID 123675315
3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid
CID 58033671
[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033513
N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide
CID 58033638

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid?
The IUPAC name of 3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid (CID 58033368) is 3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid.
What is the SMILES notation for 3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid?
The canonical SMILES for 3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid is CCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)NCC)c1Oc1ccccc1.
What is the InChIKey of 3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid?
The InChIKey is WDBPVTSHJQYEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-4-7-14-25(15-8-5-2)20-16-18(23(26)27)17-21(31(28,29)24-6-3)22(20)30-19-12-10-9-11-13-19/h9-13,16-17,24H,4-8,14-15H2,1-3H3,(H,26,27).
What are the key properties of 3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid?
3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid has a molecular weight of 448.59 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid is sourced from PubChem (CID 58033368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).