3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid

C22H37N3O4S — CID 91493377

IUPAC3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1C1(C)CCCCCN1
InChIInChI=1S/C22H37N3O4S/c1-4-6-13-25(14-7-5-2)18-15-17(21(26)27)16-19(30(23,28)29)20(18)22(3)11-9-8-10-12-24-22/h15-16,24H,4-14H2,1-3H3,(H,26,27)(H2,23,28,29)
InChIKeyUHZLHWXVJOVBDF-UHFFFAOYSA-N
MW439.62 g/mol
LogP3.82
Rot. Bonds10

About 3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid

3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid (PubChem CID 91493377) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is 3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid
PubChem CID91493377
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC Name3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid
SMILESCCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1C1(C)CCCCCN1
InChIInChI=1S/C22H37N3O4S/c1-4-6-13-25(14-7-5-2)18-15-17(21(26)27)16-19(30(23,28)29)20(18)22(3)11-9-8-10-12-24-22/h15-16,24H,4-14H2,1-3H3,(H,26,27)(H2,23,28,29)
InChIKeyUHZLHWXVJOVBDF-UHFFFAOYSA-N
XLogP3.82
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid (CID 91493377) is 3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid is CCCCN(CCCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1C1(C)CCCCCN1.
What is the InChIKey of 3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid?
The InChIKey is UHZLHWXVJOVBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-4-6-13-25(14-7-5-2)18-15-17(21(26)27)16-19(30(23,28)29)20(18)22(3)11-9-8-10-12-24-22/h15-16,24H,4-14H2,1-3H3,(H,26,27)(H2,23,28,29).
What are the key properties of 3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid?
3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid has a molecular weight of 439.62 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-4-(2-methylazepan-2-yl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 91493377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).