4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid

C10H14N2O4S — CID 81244164

IUPAC4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid
SMILESCS(=O)(=O)CCCNc1ccncc1C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-17(15,16)6-2-4-12-9-3-5-11-7-8(9)10(13)14/h3,5,7H,2,4,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyDWEZYFCIXZMQEI-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.63
Rot. Bonds6

About 4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid

4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid (PubChem CID 81244164) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid
PubChem CID81244164
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid
SMILESCS(=O)(=O)CCCNc1ccncc1C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-17(15,16)6-2-4-12-9-3-5-11-7-8(9)10(13)14/h3,5,7H,2,4,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyDWEZYFCIXZMQEI-UHFFFAOYSA-N
XLogP0.63
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid
CID 81233404
4-(4-hydroxypentylamino)pyridine-3-carboxylic acid
CID 106136496
4-(methylamino)-N-(3-methylsulfonylpropyl)pyridine-3-carboxamide
CID 81242256
4-[3-(diethylamino)propylamino]pyridine-3-carboxylic acid
CID 81233296
N-(2-methylsulfonylethyl)-4-(propylamino)pyridine-3-carboxamide
CID 81234637
4-(3-piperazin-1-ylpropylamino)pyridine-3-carboxylic acid
CID 81232397
4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyridine-3-carboxylic acid
CID 114537300
4-(2,2-dimethylpropylamino)pyridine-3-carboxylic acid
CID 81233154
4-[2-(2-methoxyethoxy)ethylamino]pyridine-3-carboxylic acid
CID 81243550
4-chloro-N-(3-methylsulfonylpropyl)pyridine-3-carboxamide
CID 81226430
4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridine-3-carboxylic acid
CID 81243605
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid
CID 114518113

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid?
The IUPAC name of 4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid (CID 81244164) is 4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid is CS(=O)(=O)CCCNc1ccncc1C(=O)O.
What is the InChIKey of 4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid?
The InChIKey is DWEZYFCIXZMQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-17(15,16)6-2-4-12-9-3-5-11-7-8(9)10(13)14/h3,5,7H,2,4,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid?
4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 81244164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).