N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide

C18H24N4O6S — CID 42925286

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide
SMILESCCN(CC1COc2ccccc2O1)S(=O)(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C18H24N4O6S/c1-4-20(11-15-12-27-16-7-5-6-8-17(16)28-15)29(25,26)10-9-21-14(3)18(22(23)24)13(2)19-21/h5-8,15H,4,9-12H2,1-3H3
InChIKeyVJDAVDVQCSTQCL-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.90
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide (PubChem CID 42925286) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide
PubChem CID42925286
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide
SMILESCCN(CC1COc2ccccc2O1)S(=O)(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C18H24N4O6S/c1-4-20(11-15-12-27-16-7-5-6-8-17(16)28-15)29(25,26)10-9-21-14(3)18(22(23)24)13(2)19-21/h5-8,15H,4,9-12H2,1-3H3
InChIKeyVJDAVDVQCSTQCL-UHFFFAOYSA-N
XLogP1.90
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide
CID 51434962
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbutane-1-sulfonamide
CID 71685005
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)sulfamoyl]-N,N-dimethylpropanamide
CID 86819904
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]ethanesulfonamide
CID 30808078
1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide
CID 95734915
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide
CID 17422367
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
CID 71902930
2-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
CID 38369038
2-(4-chlorophenyl)sulfonyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
CID 38369037
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-5,6-dimethylpyridazin-3-amine
CID 133489254
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55526023

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide (CID 42925286) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide is CCN(CC1COc2ccccc2O1)S(=O)(=O)CCn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide?
The InChIKey is VJDAVDVQCSTQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6S/c1-4-20(11-15-12-27-16-7-5-6-8-17(16)28-15)29(25,26)10-9-21-14(3)18(22(23)24)13(2)19-21/h5-8,15H,4,9-12H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide is sourced from PubChem (CID 42925286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).