3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid

C17H21N3O4S — CID 90918134

IUPAC3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid
SMILESCCCCN(C)c1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccncc1
InChIInChI=1S/C17H21N3O4S/c1-3-4-9-20(2)14-10-13(17(21)22)11-15(25(18,23)24)16(14)12-5-7-19-8-6-12/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,22)(H2,18,23,24)
InChIKeyUBFQVXBFCUATRC-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.33
Rot. Bonds7

About 3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid

3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid (PubChem CID 90918134) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid
PubChem CID90918134
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid
SMILESCCCCN(C)c1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccncc1
InChIInChI=1S/C17H21N3O4S/c1-3-4-9-20(2)14-10-13(17(21)22)11-15(25(18,23)24)16(14)12-5-7-19-8-6-12/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,22)(H2,18,23,24)
InChIKeyUBFQVXBFCUATRC-UHFFFAOYSA-N
XLogP2.33
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid (CID 90918134) is 3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid is CCCCN(C)c1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccncc1.
What is the InChIKey of 3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid?
The InChIKey is UBFQVXBFCUATRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-3-4-9-20(2)14-10-13(17(21)22)11-15(25(18,23)24)16(14)12-5-7-19-8-6-12/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,22)(H2,18,23,24).
What are the key properties of 3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid?
3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 90918134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).