3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide

C18H18N2O7S — CID 30951474

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18N2O7S/c1-12-2-3-13(20(22)23)10-15(12)19-18(21)6-9-28(24,25)14-4-5-16-17(11-14)27-8-7-26-16/h2-5,10-11H,6-9H2,1H3,(H,19,21)
InChIKeyOOFCUWGOWAKDEI-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.48
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 30951474) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide
PubChem CID30951474
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18N2O7S/c1-12-2-3-13(20(22)23)10-15(12)19-18(21)6-9-28(24,25)14-4-5-16-17(11-14)27-8-7-26-16/h2-5,10-11H,6-9H2,1H3,(H,19,21)
InChIKeyOOFCUWGOWAKDEI-UHFFFAOYSA-N
XLogP2.48
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 35327498
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 31380171
N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 26115229
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621765
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 17192374
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
CID 2503371

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide (CID 30951474) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide?
The InChIKey is OOFCUWGOWAKDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-12-2-3-13(20(22)23)10-15(12)19-18(21)6-9-28(24,25)14-4-5-16-17(11-14)27-8-7-26-16/h2-5,10-11H,6-9H2,1H3,(H,19,21).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 406.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 30951474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).