3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid

C25H37N3O6S — CID 123675315

IUPAC3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1cccc(OCCN(C)C)c1
InChIInChI=1S/C25H37N3O6S/c1-5-7-12-28(13-8-6-2)22-16-19(25(29)30)17-23(35(26,31)32)24(22)34-21-11-9-10-20(18-21)33-15-14-27(3)4/h9-11,16-18H,5-8,12-15H2,1-4H3,(H,29,30)(H2,26,31,32)
InChIKeyWKCLMEUEGNBKSD-UHFFFAOYSA-N
MW507.65 g/mol
LogP4.17
Rot. Bonds15

About 3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid

3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid (PubChem CID 123675315) has the molecular formula C25H37N3O6S and a molecular weight of 507.65 g/mol. Its IUPAC name is 3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
PubChem CID123675315
Molecular FormulaC25H37N3O6S
Molecular Weight507.65 g/mol
Exact Mass507.24
IUPAC Name3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1cccc(OCCN(C)C)c1
InChIInChI=1S/C25H37N3O6S/c1-5-7-12-28(13-8-6-2)22-16-19(25(29)30)17-23(35(26,31)32)24(22)34-21-11-9-10-20(18-21)33-15-14-27(3)4/h9-11,16-18H,5-8,12-15H2,1-4H3,(H,29,30)(H2,26,31,32)
InChIKeyWKCLMEUEGNBKSD-UHFFFAOYSA-N
XLogP4.17
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(dibutylamino)-N-methyl-4-phenoxy-N-propyl-5-sulfamoylbenzamide
CID 58033530
3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
CID 58033514
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
CID 58033539
propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033689
[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033513
3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid
CID 123453920
3-(dibutylamino)-5-(ethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033368
N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide
CID 58033638
3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
CID 123206470
3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 66729129
3-(dibutylamino)-4-phenoxy-N-(2-pyridin-2-ylethyl)-5-sulfamoylbenzamide
CID 129252570

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid (CID 123675315) is 3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid is CCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1cccc(OCCN(C)C)c1.
What is the InChIKey of 3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid?
The InChIKey is WKCLMEUEGNBKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O6S/c1-5-7-12-28(13-8-6-2)22-16-19(25(29)30)17-23(35(26,31)32)24(22)34-21-11-9-10-20(18-21)33-15-14-27(3)4/h9-11,16-18H,5-8,12-15H2,1-4H3,(H,29,30)(H2,26,31,32).
What are the key properties of 3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid?
3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid has a molecular weight of 507.65 g/mol, XLogP of 4.17, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 123675315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).