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

C27H40N2O5S — CID 58033514

IUPAC3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)N(CCC)CCC)c1Oc1ccccc1
InChIInChI=1S/C27H40N2O5S/c1-5-9-18-28(19-10-6-2)24-20-22(27(30)31)21-25(26(24)34-23-14-12-11-13-15-23)35(32,33)29(16-7-3)17-8-4/h11-15,20-21H,5-10,16-19H2,1-4H3,(H,30,31)
InChIKeyNOANYGKDRAGWSO-UHFFFAOYSA-N
MW504.69 g/mol
LogP6.39
Rot. Bonds16

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

3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid (PubChem CID 58033514) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is 3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
PubChem CID58033514
Molecular FormulaC27H40N2O5S
Molecular Weight504.69 g/mol
Exact Mass504.27
IUPAC Name3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)N(CCC)CCC)c1Oc1ccccc1
InChIInChI=1S/C27H40N2O5S/c1-5-9-18-28(19-10-6-2)24-20-22(27(30)31)21-25(26(24)34-23-14-12-11-13-15-23)35(32,33)29(16-7-3)17-8-4/h11-15,20-21H,5-10,16-19H2,1-4H3,(H,30,31)
InChIKeyNOANYGKDRAGWSO-UHFFFAOYSA-N
XLogP6.39
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 56.39
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-(ethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033368
3-(dibutylamino)-N-methyl-4-phenoxy-N-propyl-5-sulfamoylbenzamide
CID 58033530
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
3-(dibutylamino)-4-[3-[2-(dimethylamino)ethoxy]phenoxy]-5-sulfamoylbenzoic acid
CID 123675315
3-(dibutylamino)-4-(3,5-difluorophenoxy)-5-methylsulfonylbenzoic acid
CID 71526681
propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033689
3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033467
[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-(dipropylsulfamoyl)-4-phenoxybenzoic acid?
The IUPAC name of 3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid (CID 58033514) is 3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid.
What is the SMILES notation for 3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid?
The canonical SMILES for 3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid is CCCCN(CCCC)c1cc(C(=O)O)cc(S(=O)(=O)N(CCC)CCC)c1Oc1ccccc1.
What is the InChIKey of 3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid?
The InChIKey is NOANYGKDRAGWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-5-9-18-28(19-10-6-2)24-20-22(27(30)31)21-25(26(24)34-23-14-12-11-13-15-23)35(32,33)29(16-7-3)17-8-4/h11-15,20-21H,5-10,16-19H2,1-4H3,(H,30,31).
What are the key properties of 3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid?
3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid has a molecular weight of 504.69 g/mol, XLogP of 6.39, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid is sourced from PubChem (CID 58033514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).