N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide

C19H17NO6S — CID 55544736

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17NO6S/c1-12(13-2-5-17-18(11-13)25-9-8-24-17)20-27(22,23)15-4-6-16-14(10-15)3-7-19(21)26-16/h2-7,10-12,20H,8-9H2,1H3
InChIKeyUXUHKPGAPGGWPK-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.60
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide (PubChem CID 55544736) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide
PubChem CID55544736
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide
SMILESCC(NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17NO6S/c1-12(13-2-5-17-18(11-13)25-9-8-24-17)20-27(22,23)15-4-6-16-14(10-15)3-7-19(21)26-16/h2-7,10-12,20H,8-9H2,1H3
InChIKeyUXUHKPGAPGGWPK-UHFFFAOYSA-N
XLogP2.60
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-2-oxochromene-6-sulfonamide
CID 134002377
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,4-difluorobenzenesulfonamide
CID 9356151
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
4-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356188
N-(1-methoxypropan-2-yl)-2-oxochromene-6-sulfonamide
CID 134062008
6-[(1R)-1-(sulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 95135138
N-[cyclopropyl-(4-methylphenyl)methyl]-2-oxochromene-6-sulfonamide
CID 24661787
methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate
CID 51335512
methyl 3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]sulfamoyl]benzoate
CID 94612899
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 133230386
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133230388
2-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356180

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide (CID 55544736) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide is CC(NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide?
The InChIKey is UXUHKPGAPGGWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-12(13-2-5-17-18(11-13)25-9-8-24-17)20-27(22,23)15-4-6-16-14(10-15)3-7-19(21)26-16/h2-7,10-12,20H,8-9H2,1H3.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide has a molecular weight of 387.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 55544736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).