3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine

C13H11N2O4S- — CID 69409174

IUPAC3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine
SMILESCOC(=O)c1ccc(N(c2cccnc2)S(=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S/c1-19-13(16)10-4-6-11(7-5-10)15(20(17)18)12-3-2-8-14-9-12/h2-9H,1H3,(H,17,18)/p-1
InChIKeyXUGYBCOLCRWIEE-UHFFFAOYSA-M
MW291.31 g/mol
LogP1.80
Rot. Bonds4

About 3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine

3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine (PubChem CID 69409174) has the molecular formula C13H11N2O4S- and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine.

Molecular Properties

Compound Name3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine
PubChem CID69409174
Molecular FormulaC13H11N2O4S-
Molecular Weight291.31 g/mol
Exact Mass291.04
IUPAC Name3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine
SMILESCOC(=O)c1ccc(N(c2cccnc2)S(=O)[O-])cc1
InChIInChI=1S/C13H12N2O4S/c1-19-13(16)10-4-6-11(7-5-10)15(20(17)18)12-3-2-8-14-9-12/h2-9H,1H3,(H,17,18)/p-1
InChIKeyXUGYBCOLCRWIEE-UHFFFAOYSA-M
XLogP1.80
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(111C)methyl pyridine-3-carboxylate
CID 11309537
1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene
CID 174542408
CID 22254315
CID 22254315
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
methyl N-methoxycarbonyl-N-pyridin-3-ylcarbamate
CID 138436775
methyl benzoate;methyl pyridine-3-carboxylate;1-methylpyrrole
CID 161014753
1-(4-carboxy-N-sulfinatoanilino)-4-(4-methoxyphenyl)benzene
CID 91802821
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-[[pyridin-3-yl(1,3-thiazol-2-yl)amino]methyl]benzoate
CID 90950603
methyl 4-methoxy-3-pyridin-3-ylbenzoate
CID 46317451

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine?
The IUPAC name of 3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine (CID 69409174) is 3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine.
What is the SMILES notation for 3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine?
The canonical SMILES for 3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine is COC(=O)c1ccc(N(c2cccnc2)S(=O)[O-])cc1.
What is the InChIKey of 3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine?
The InChIKey is XUGYBCOLCRWIEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N2O4S/c1-19-13(16)10-4-6-11(7-5-10)15(20(17)18)12-3-2-8-14-9-12/h2-9H,1H3,(H,17,18)/p-1.
What are the key properties of 3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine?
3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine has a molecular weight of 291.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonyl-N-sulfinatoanilino)pyridine is sourced from PubChem (CID 69409174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).