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

C22H20N2O7S — CID 25042699

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
SMILESO=C1C(N2CCOCC2)=C(S(=O)(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc21
InChIInChI=1S/C22H20N2O7S/c25-20-15-3-1-2-4-16(15)21(26)22(19(20)24-7-9-29-10-8-24)32(27,28)23-14-5-6-17-18(13-14)31-12-11-30-17/h1-6,13,23H,7-12H2
InChIKeyBSZYKSHNVUAPRR-UHFFFAOYSA-N
MW456.48 g/mol
LogP1.82
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25042699) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25042699
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
SMILESO=C1C(N2CCOCC2)=C(S(=O)(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc21
InChIInChI=1S/C22H20N2O7S/c25-20-15-3-1-2-4-16(15)21(26)22(19(20)24-7-9-29-10-8-24)32(27,28)23-14-5-6-17-18(13-14)31-12-11-30-17/h1-6,13,23H,7-12H2
InChIKeyBSZYKSHNVUAPRR-UHFFFAOYSA-N
XLogP1.82
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide (CID 25042699) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide is O=C1C(N2CCOCC2)=C(S(=O)(=O)Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is BSZYKSHNVUAPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S/c25-20-15-3-1-2-4-16(15)21(26)22(19(20)24-7-9-29-10-8-24)32(27,28)23-14-5-6-17-18(13-14)31-12-11-30-17/h1-6,13,23H,7-12H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 456.48 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25042699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).