N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C25H28N2O6S — CID 645847

IUPACN-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc(C)c2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1
InChIInChI=1S/C25H28N2O6S/c1-16-10-17(2)21-12-18(25(28)26-22(21)11-16)14-27(15-19-4-3-7-31-19)34(29,30)20-5-6-23-24(13-20)33-9-8-32-23/h5-6,10-13,19H,3-4,7-9,14-15H2,1-2H3,(H,26,28)
InChIKeyVMOHYTAQHJCGDB-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.29
Rot. Bonds6

About N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 645847) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID645847
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC NameN-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc(C)c2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1
InChIInChI=1S/C25H28N2O6S/c1-16-10-17(2)21-12-18(25(28)26-22(21)11-16)14-27(15-19-4-3-7-31-19)34(29,30)20-5-6-23-24(13-20)33-9-8-32-23/h5-6,10-13,19H,3-4,7-9,14-15H2,1-2H3,(H,26,28)
InChIKeyVMOHYTAQHJCGDB-UHFFFAOYSA-N
XLogP3.29
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 645847) is N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cc(C)c2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1.
What is the InChIKey of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is VMOHYTAQHJCGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-16-10-17(2)21-12-18(25(28)26-22(21)11-16)14-27(15-19-4-3-7-31-19)34(29,30)20-5-6-23-24(13-20)33-9-8-32-23/h5-6,10-13,19H,3-4,7-9,14-15H2,1-2H3,(H,26,28).
What are the key properties of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 484.57 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 645847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).