N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H17NO5S — CID 4786910

IUPACN-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC1c2ccccc2Oc2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17NO5S/c23-28(24,14-9-10-19-20(13-14)26-12-11-25-19)22-21-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)21/h1-10,13,21-22H,11-12H2
InChIKeyZXADWTQHQDTOSM-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.63
Rot. Bonds3

About N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 4786910) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID4786910
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC NameN-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC1c2ccccc2Oc2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H17NO5S/c23-28(24,14-9-10-19-20(13-14)26-12-11-25-19)22-21-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)21/h1-10,13,21-22H,11-12H2
InChIKeyZXADWTQHQDTOSM-UHFFFAOYSA-N
XLogP3.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4779685
N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 124590673
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122560596
N-(1-cyclopropylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17455064
N-(3-methoxy-9H-xanthen-9-yl)-4-methylbenzenesulfonamide
CID 102105075
N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100871471
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26918874
N-(7-oxaspiro[3.5]nonan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122276592
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 11880721
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846
N-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 110751552

Frequently Asked Questions

What is the IUPAC name of N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 4786910) is N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NC1c2ccccc2Oc2ccccc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is ZXADWTQHQDTOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c23-28(24,14-9-10-19-20(13-14)26-12-11-25-19)22-21-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)21/h1-10,13,21-22H,11-12H2.
What are the key properties of N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 395.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 4786910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).