3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid

C16H19N3O4S — CID 56651678

IUPAC3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1cccnc1
InChIInChI=1S/C16H19N3O4S/c1-2-3-7-19-13-8-12(16(20)21)9-14(24(17,22)23)15(13)11-5-4-6-18-10-11/h4-6,8-10,19H,2-3,7H2,1H3,(H,20,21)(H2,17,22,23)
InChIKeySVFZDBJMAVGUNQ-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.31
Rot. Bonds7

About 3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid

3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid (PubChem CID 56651678) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid
PubChem CID56651678
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1cccnc1
InChIInChI=1S/C16H19N3O4S/c1-2-3-7-19-13-8-12(16(20)21)9-14(24(17,22)23)15(13)11-5-4-6-18-10-11/h4-6,8-10,19H,2-3,7H2,1H3,(H,20,21)(H2,17,22,23)
InChIKeySVFZDBJMAVGUNQ-UHFFFAOYSA-N
XLogP2.31
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 131864336
CID 131864336
3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 54307656
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 66729129
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine
CID 58033652
3-(butylamino)-4-(1-pyrrolidin-1-ylethyl)-5-sulfamoylbenzoic acid
CID 123278315
3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid
CID 90918134
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid (CID 56651678) is 3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid is CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1cccnc1.
What is the InChIKey of 3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid?
The InChIKey is SVFZDBJMAVGUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-2-3-7-19-13-8-12(16(20)21)9-14(24(17,22)23)15(13)11-5-4-6-18-10-11/h4-6,8-10,19H,2-3,7H2,1H3,(H,20,21)(H2,17,22,23).
What are the key properties of 3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid?
3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid has a molecular weight of 349.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 56651678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).