4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine

C16H18N3O4S- — CID 58033652

IUPAC4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine
SMILESCCCCNc1cc(C(=O)O)cc(NS(=O)[O-])c1-c1ccncc1
InChIInChI=1S/C16H19N3O4S/c1-2-3-6-18-13-9-12(16(20)21)10-14(19-24(22)23)15(13)11-4-7-17-8-5-11/h4-5,7-10,18-19H,2-3,6H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeyOTKVJQGTAYOIHT-UHFFFAOYSA-M
MW348.40 g/mol
LogP2.86
Rot. Bonds8

About 4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine

4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine (PubChem CID 58033652) has the molecular formula C16H18N3O4S- and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine.

Molecular Properties

Compound Name4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine
PubChem CID58033652
Molecular FormulaC16H18N3O4S-
Molecular Weight348.40 g/mol
Exact Mass348.10
IUPAC Name4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine
SMILESCCCCNc1cc(C(=O)O)cc(NS(=O)[O-])c1-c1ccncc1
InChIInChI=1S/C16H19N3O4S/c1-2-3-6-18-13-9-12(16(20)21)10-14(19-24(22)23)15(13)11-4-7-17-8-5-11/h4-5,7-10,18-19H,2-3,6H2,1H3,(H,20,21)(H,22,23)/p-1
InChIKeyOTKVJQGTAYOIHT-UHFFFAOYSA-M
XLogP2.86
TPSA114.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 164702891
CID 164702891
3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid
CID 56651678
1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene
CID 58033473
2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene
CID 58033590
4-(methylamino)-3-(pentylamino)benzoic acid
CID 18929721
3-[butyl(methyl)amino]-4-pyridin-4-yl-5-sulfamoylbenzoic acid
CID 90918134
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid
CID 87450152
1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene
CID 168756210
2-(butylamino)-2-pyridin-4-ylpropanoic acid
CID 114988882
N-butylpyridine-4-carboxamide
CID 5030535
3-ethylsulfonyl-4-(hexylamino)benzoic acid
CID 165109851

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine?
The IUPAC name of 4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine (CID 58033652) is 4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine.
What is the SMILES notation for 4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine?
The canonical SMILES for 4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine is CCCCNc1cc(C(=O)O)cc(NS(=O)[O-])c1-c1ccncc1.
What is the InChIKey of 4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine?
The InChIKey is OTKVJQGTAYOIHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N3O4S/c1-2-3-6-18-13-9-12(16(20)21)10-14(19-24(22)23)15(13)11-4-7-17-8-5-11/h4-5,7-10,18-19H,2-3,6H2,1H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine?
4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine has a molecular weight of 348.40 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine is sourced from PubChem (CID 58033652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).