3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide

C12H16N2O5S — CID 82988484

IUPAC3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(SCC(O)CO)c1
InChIInChI=1S/C12H16N2O5S/c1-2-13-12(17)8-3-4-10(14(18)19)11(5-8)20-7-9(16)6-15/h3-5,9,15-16H,2,6-7H2,1H3,(H,13,17)
InChIKeyMZWRRNVEEHVWAX-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.79
Rot. Bonds7

About 3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide

3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide (PubChem CID 82988484) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
PubChem CID82988484
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(SCC(O)CO)c1
InChIInChI=1S/C12H16N2O5S/c1-2-13-12(17)8-3-4-10(14(18)19)11(5-8)20-7-9(16)6-15/h3-5,9,15-16H,2,6-7H2,1H3,(H,13,17)
InChIKeyMZWRRNVEEHVWAX-UHFFFAOYSA-N
XLogP0.79
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
CID 82988624
4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide
CID 79682265
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide
CID 82988346
3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
CID 82991240
2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 82988613
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide
CID 82988822
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide?
The IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide (CID 82988484) is 3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(SCC(O)CO)c1.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide?
The InChIKey is MZWRRNVEEHVWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-2-13-12(17)8-3-4-10(14(18)19)11(5-8)20-7-9(16)6-15/h3-5,9,15-16H,2,6-7H2,1H3,(H,13,17).
What are the key properties of 3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide?
3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide has a molecular weight of 300.34 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide is sourced from PubChem (CID 82988484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).