N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide

C14H15NO5S — CID 115902981

IUPACN-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide
SMILESO=c1ccc2cc(S(=O)(=O)NC3(CO)CCC3)ccc2o1
InChIInChI=1S/C14H15NO5S/c16-9-14(6-1-7-14)15-21(18,19)11-3-4-12-10(8-11)2-5-13(17)20-12/h2-5,8,15-16H,1,6-7,9H2
InChIKeyZDMMFMANRQHTSS-UHFFFAOYSA-N
MW309.34 g/mol
LogP0.99
Rot. Bonds4

About N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide

N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide (PubChem CID 115902981) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide
PubChem CID115902981
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC NameN-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide
SMILESO=c1ccc2cc(S(=O)(=O)NC3(CO)CCC3)ccc2o1
InChIInChI=1S/C14H15NO5S/c16-9-14(6-1-7-14)15-21(18,19)11-3-4-12-10(8-11)2-5-13(17)20-12/h2-5,8,15-16H,1,6-7,9H2
InChIKeyZDMMFMANRQHTSS-UHFFFAOYSA-N
XLogP0.99
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide (CID 115902981) is N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide is O=c1ccc2cc(S(=O)(=O)NC3(CO)CCC3)ccc2o1.
What is the InChIKey of N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide?
The InChIKey is ZDMMFMANRQHTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c16-9-14(6-1-7-14)15-21(18,19)11-3-4-12-10(8-11)2-5-13(17)20-12/h2-5,8,15-16H,1,6-7,9H2.
What are the key properties of N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide?
N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide has a molecular weight of 309.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclobutyl]-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 115902981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).