3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide

C22H22N2O6S — CID 25041252

IUPAC3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCCN(CC)C1=C(S(=O)(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O6S/c1-3-24(4-2)19-20(25)15-7-5-6-8-16(15)21(26)22(19)31(27,28)23-14-9-10-17-18(13-14)30-12-11-29-17/h5-10,13,23H,3-4,11-12H2,1-2H3
InChIKeyPQNQMFAENMANSY-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.83
Rot. Bonds6

About 3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide

3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25041252) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound Name3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25041252
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCCN(CC)C1=C(S(=O)(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O6S/c1-3-24(4-2)19-20(25)15-7-5-6-8-16(15)21(26)22(19)31(27,28)23-14-9-10-17-18(13-14)30-12-11-29-17/h5-10,13,23H,3-4,11-12H2,1-2H3
InChIKeyPQNQMFAENMANSY-UHFFFAOYSA-N
XLogP2.83
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-(diethylamino)-1,4-dioxo-N-phenylnaphthalene-2-sulfonamide
CID 25037475
3-(diethylamino)-N-(4-ethylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25047209
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
CID 25042699
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylbenzenesulfonamide
CID 7516335
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
CID 25035907
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 3586341
1-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 83092877
N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758954
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of 3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide (CID 25041252) is 3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for 3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for 3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide is CCN(CC)C1=C(S(=O)(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is PQNQMFAENMANSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-3-24(4-2)19-20(25)15-7-5-6-8-16(15)21(26)22(19)31(27,28)23-14-9-10-17-18(13-14)30-12-11-29-17/h5-10,13,23H,3-4,11-12H2,1-2H3.
What are the key properties of 3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide?
3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 442.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25041252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).