N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide

C13H15NO5S — CID 64910819

IUPACN-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide
SMILESCC(O)CCNS(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H15NO5S/c1-9(15)6-7-14-20(17,18)11-3-4-12-10(8-11)2-5-13(16)19-12/h2-5,8-9,14-15H,6-7H2,1H3
InChIKeyHJZDNMARQOUZQP-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.84
Rot. Bonds5

About N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide

N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide (PubChem CID 64910819) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide
PubChem CID64910819
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC NameN-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide
SMILESCC(O)CCNS(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H15NO5S/c1-9(15)6-7-14-20(17,18)11-3-4-12-10(8-11)2-5-13(16)19-12/h2-5,8-9,14-15H,6-7H2,1H3
InChIKeyHJZDNMARQOUZQP-UHFFFAOYSA-N
XLogP0.84
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-oxochromen-6-yl)sulfonylamino]ethyl]acetamide
CID 134002341
N-[2-(2-methylpropoxy)ethyl]-2-oxochromene-6-sulfonamide
CID 87024847
N-[2-(ethylamino)ethyl]-2-oxochromene-6-sulfonamide;hydrochloride
CID 119973429
N-(5-hydroxypentyl)-2-oxochromene-6-sulfonamide
CID 107319443
N-methyl-2-oxochromene-6-sulfonamide
CID 43245047
N-[2-(cyclopropylamino)ethyl]-2-oxochromene-6-sulfonamide
CID 62664267
N-[2-[(2-oxochromen-6-yl)sulfonylamino]ethyl]benzamide
CID 24677976
2-oxo-N-(4-phenylbutyl)chromene-6-sulfonamide
CID 24677933
N-(1-methoxypropan-2-yl)-2-oxochromene-6-sulfonamide
CID 134062008
3-methyl-2-[(2-oxochromen-6-yl)sulfonylamino]pentanamide
CID 134002352
N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide
CID 42588667
2-oxo-N-[2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]ethyl]chromene-6-sulfonamide
CID 172906846

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide?
The IUPAC name of N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide (CID 64910819) is N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide is CC(O)CCNS(=O)(=O)c1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide?
The InChIKey is HJZDNMARQOUZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-9(15)6-7-14-20(17,18)11-3-4-12-10(8-11)2-5-13(16)19-12/h2-5,8-9,14-15H,6-7H2,1H3.
What are the key properties of N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide?
N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide has a molecular weight of 297.33 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 64910819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).