N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C19H18N4O6S — CID 52672158

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCN(C(=O)CCn1nnc2ccccc2c1=O)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N4O6S/c1-22(30(26,27)13-6-7-16-17(12-13)29-11-10-28-16)18(24)8-9-23-19(25)14-4-2-3-5-15(14)20-21-23/h2-7,12H,8-11H2,1H3
InChIKeyDDKAZIVRCGZOFU-UHFFFAOYSA-N
MW430.44 g/mol
LogP0.80
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 52672158) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID52672158
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCN(C(=O)CCn1nnc2ccccc2c1=O)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N4O6S/c1-22(30(26,27)13-6-7-16-17(12-13)29-11-10-28-16)18(24)8-9-23-19(25)14-4-2-3-5-15(14)20-21-23/h2-7,12H,8-11H2,1H3
InChIKeyDDKAZIVRCGZOFU-UHFFFAOYSA-N
XLogP0.80
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 33187138
N-cyclohexyl-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34248936
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51328770
N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119441642
N-(4-methoxycyclohexyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 56805820
N-[2-[cyclohexyl(methyl)amino]ethyl]-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 60579590
N-[(2,4-difluorophenyl)methyl]-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 38227876
N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
CID 4975940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55441421
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064465
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 52672158) is N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is CN(C(=O)CCn1nnc2ccccc2c1=O)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is DDKAZIVRCGZOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-22(30(26,27)13-6-7-16-17(12-13)29-11-10-28-16)18(24)8-9-23-19(25)14-4-2-3-5-15(14)20-21-23/h2-7,12H,8-11H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 430.44 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 52672158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).