N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H22N2O7S — CID 6498931

IUPACN-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C20H22N2O7S/c1-26-16-7-6-14(30(24,25)22-8-10-27-11-9-22)12-15(16)21-20(23)19-13-28-17-4-2-3-5-18(17)29-19/h2-7,12,19H,8-11,13H2,1H3,(H,21,23)
InChIKeyQHAHFFBPLBTVKR-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.49
Rot. Bonds5

About N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 6498931) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID6498931
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC NameN-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C20H22N2O7S/c1-26-16-7-6-14(30(24,25)22-8-10-27-11-9-22)12-15(16)21-20(23)19-13-28-17-4-2-3-5-18(17)29-19/h2-7,12,19H,8-11,13H2,1H3,(H,21,23)
InChIKeyQHAHFFBPLBTVKR-UHFFFAOYSA-N
XLogP1.49
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 6498931) is N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QHAHFFBPLBTVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-26-16-7-6-14(30(24,25)22-8-10-27-11-9-22)12-15(16)21-20(23)19-13-28-17-4-2-3-5-18(17)29-19/h2-7,12,19H,8-11,13H2,1H3,(H,21,23).
What are the key properties of N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 434.47 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 6498931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).