3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid

C21H28N2O4S — CID 66729129

IUPAC3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C21H28N2O4S/c1-3-5-12-23(13-6-4-2)18-14-17(21(24)25)15-19(28(22,26)27)20(18)16-10-8-7-9-11-16/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,25)(H2,22,26,27)
InChIKeyGXNLJEKEWIHTRF-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.11
Rot. Bonds10

About 3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid

3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid (PubChem CID 66729129) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid
PubChem CID66729129
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C21H28N2O4S/c1-3-5-12-23(13-6-4-2)18-14-17(21(24)25)15-19(28(22,26)27)20(18)16-10-8-7-9-11-16/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,25)(H2,22,26,27)
InChIKeyGXNLJEKEWIHTRF-UHFFFAOYSA-N
XLogP4.11
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid (CID 66729129) is 3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid is CCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccccc1.
What is the InChIKey of 3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid?
The InChIKey is GXNLJEKEWIHTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-3-5-12-23(13-6-4-2)18-14-17(21(24)25)15-19(28(22,26)27)20(18)16-10-8-7-9-11-16/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,24,25)(H2,22,26,27).
What are the key properties of 3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid?
3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid has a molecular weight of 404.53 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 66729129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).