2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid

C10H12N2O4S — CID 114324399

IUPAC2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid
SMILESC=CCS(=O)(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C10H12N2O4S/c1-2-5-17(15,16)12-7-9-6-8(10(13)14)3-4-11-9/h2-4,6,12H,1,5,7H2,(H,13,14)
InChIKeyMTTSPKHYKLGWKJ-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.39
Rot. Bonds6

About 2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid

2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 114324399) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid
PubChem CID114324399
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid
SMILESC=CCS(=O)(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C10H12N2O4S/c1-2-5-17(15,16)12-7-9-6-8(10(13)14)3-4-11-9/h2-4,6,12H,1,5,7H2,(H,13,14)
InChIKeyMTTSPKHYKLGWKJ-UHFFFAOYSA-N
XLogP0.39
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3-fluorophenyl)sulfonylamino]methyl]pyridine-4-carboxylic acid
CID 114324375
2-[[(5-fluoro-3-pyridinyl)sulfonylamino]methyl]pyridine-4-carboxylic acid
CID 114324371
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[(2-sulfamoylanilino)methyl]pyridine-4-carboxylic acid
CID 114324429
2-[(cyclopropanecarbonylamino)methyl]pyridine-4-carboxylic acid
CID 112532887
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277490
4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid
CID 107812686
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404
2-[(pentan-2-ylamino)methyl]pyridine-4-carboxylic acid
CID 107886544
2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324244
4-[(4-chloro-2-pyridinyl)methylsulfamoyl]-3-methylbenzoic acid
CID 139003554

Frequently Asked Questions

What is the IUPAC name of 2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid (CID 114324399) is 2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid is C=CCS(=O)(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is MTTSPKHYKLGWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-2-5-17(15,16)12-7-9-6-8(10(13)14)3-4-11-9/h2-4,6,12H,1,5,7H2,(H,13,14).
What are the key properties of 2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid?
2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 256.28 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(prop-2-enylsulfonylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114324399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).