N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide

C21H18N2O7S — CID 25035907

IUPACN-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
SMILESO=C1C(N2CCOCC2)=C(S(=O)(=O)Nc2ccc3c(c2)OCO3)C(=O)c2ccccc21
InChIInChI=1S/C21H18N2O7S/c24-19-14-3-1-2-4-15(14)20(25)21(18(19)23-7-9-28-10-8-23)31(26,27)22-13-5-6-16-17(11-13)30-12-29-16/h1-6,11,22H,7-10,12H2
InChIKeyDOYZWCCVPUDYOU-UHFFFAOYSA-N
MW442.45 g/mol
LogP1.78
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide

N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25035907) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25035907
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
SMILESO=C1C(N2CCOCC2)=C(S(=O)(=O)Nc2ccc3c(c2)OCO3)C(=O)c2ccccc21
InChIInChI=1S/C21H18N2O7S/c24-19-14-3-1-2-4-15(14)20(25)21(18(19)23-7-9-28-10-8-23)31(26,27)22-13-5-6-16-17(11-13)30-12-29-16/h1-6,11,22H,7-10,12H2
InChIKeyDOYZWCCVPUDYOU-UHFFFAOYSA-N
XLogP1.78
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
CID 25042699
3-morpholin-4-yl-1,4-dioxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]naphthalene-2-sulfonamide
CID 25048263
3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25041258
N-(3,4-dichlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25042727
3-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25041252
3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25040757
N-(3-chlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048658
N-(1-methoxypropan-2-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
CID 25047016
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N,N-bis(2-hydroxyethyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
CID 23852518
3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25043834
2-methoxy-3-morpholin-4-ylnaphthalene-1,4-dione
CID 781111

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide (CID 25035907) is N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide is O=C1C(N2CCOCC2)=C(S(=O)(=O)Nc2ccc3c(c2)OCO3)C(=O)c2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is DOYZWCCVPUDYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S/c24-19-14-3-1-2-4-15(14)20(25)21(18(19)23-7-9-28-10-8-23)31(26,27)22-13-5-6-16-17(11-13)30-12-29-16/h1-6,11,22H,7-10,12H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 442.45 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25035907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).