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

C12H16N2O5S — CID 82988624

IUPAC3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
SMILESCN(C)C(=O)c1ccc([N+](=O)[O-])c(SCC(O)CO)c1
InChIInChI=1S/C12H16N2O5S/c1-13(2)12(17)8-3-4-10(14(18)19)11(5-8)20-7-9(16)6-15/h3-5,9,15-16H,6-7H2,1-2H3
InChIKeyQTBVKQKAMYRBLW-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.74
Rot. Bonds6

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

3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide (PubChem CID 82988624) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
PubChem CID82988624
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide
SMILESCN(C)C(=O)c1ccc([N+](=O)[O-])c(SCC(O)CO)c1
InChIInChI=1S/C12H16N2O5S/c1-13(2)12(17)8-3-4-10(14(18)19)11(5-8)20-7-9(16)6-15/h3-5,9,15-16H,6-7H2,1-2H3
InChIKeyQTBVKQKAMYRBLW-UHFFFAOYSA-N
XLogP0.74
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
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-ethyl-4-nitrobenzamide
CID 82988484
3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988962
3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82989102
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
4-amino-3-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
CID 66103743
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
CID 974778
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
CID 82989698
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
4-ethynyl-N,N-dimethyl-3-nitrobenzamide
CID 57331452

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide?
The IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide (CID 82988624) is 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide is CN(C)C(=O)c1ccc([N+](=O)[O-])c(SCC(O)CO)c1.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide?
The InChIKey is QTBVKQKAMYRBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-13(2)12(17)8-3-4-10(14(18)19)11(5-8)20-7-9(16)6-15/h3-5,9,15-16H,6-7H2,1-2H3.
What are the key properties of 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide?
3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide has a molecular weight of 300.34 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 82988624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).