N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide

C13H14N2O4S — CID 66186859

IUPACN-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide
SMILESCN(C1CNC1)S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H14N2O4S/c1-15(10-7-14-8-10)20(17,18)11-3-4-12-9(6-11)2-5-13(16)19-12/h2-6,10,14H,7-8H2,1H3
InChIKeyIVDATSZCJCBGNG-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.39
Rot. Bonds3

About N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide

N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide (PubChem CID 66186859) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide
PubChem CID66186859
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC NameN-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide
SMILESCN(C1CNC1)S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H14N2O4S/c1-15(10-7-14-8-10)20(17,18)11-3-4-12-9(6-11)2-5-13(16)19-12/h2-6,10,14H,7-8H2,1H3
InChIKeyIVDATSZCJCBGNG-UHFFFAOYSA-N
XLogP0.39
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide
CID 171913334
N-(1-cyclopropylethyl)-N-methyl-2-oxochromene-6-sulfonamide
CID 24677974
N-(2-hydroxyethyl)-N-methyl-2-oxochromene-6-sulfonamide
CID 54879507
6-(2-oxochromen-6-yl)sulfonylchromen-2-one
CID 15353044
N-[(R)-(4-fluorophenyl)-phenylmethyl]-N-methyl-2-oxochromene-6-sulfonamide
CID 39983320
N-methyl-2-oxochromene-6-sulfonamide
CID 43245047
N-(3-methylpiperidin-4-yl)-2-oxochromene-6-sulfonamide
CID 120724998
N-methyl-N-[(3S)-pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 44592154
N-ethyl-2-oxo-N-phenylchromene-6-sulfonamide
CID 30713094
2-oxo-N-piperidin-4-ylchromene-6-sulfonamide
CID 43603317
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-oxochromene-6-sulfonamide;hydrochloride
CID 172912664
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-oxochromene-6-sulfonamide
CID 31534598

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide?
The IUPAC name of N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide (CID 66186859) is N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide is CN(C1CNC1)S(=O)(=O)c1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide?
The InChIKey is IVDATSZCJCBGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-15(10-7-14-8-10)20(17,18)11-3-4-12-9(6-11)2-5-13(16)19-12/h2-6,10,14H,7-8H2,1H3.
What are the key properties of N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide?
N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide has a molecular weight of 294.33 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 66186859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).