3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide

C12H14Cl2N2O4S — CID 106244981

IUPAC3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
SMILESCSCC(C)(O)CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14Cl2N2O4S/c1-12(18,6-21-2)5-15-11(17)7-3-8(13)10(14)9(4-7)16(19)20/h3-4,18H,5-6H2,1-2H3,(H,15,17)
InChIKeyUCJJYUIKSMZMCF-UHFFFAOYSA-N
MW353.23 g/mol
LogP2.75
Rot. Bonds6

About 3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide

3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide (PubChem CID 106244981) has the molecular formula C12H14Cl2N2O4S and a molecular weight of 353.23 g/mol. Its IUPAC name is 3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
PubChem CID106244981
Molecular FormulaC12H14Cl2N2O4S
Molecular Weight353.23 g/mol
Exact Mass352.01
IUPAC Name3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
SMILESCSCC(C)(O)CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14Cl2N2O4S/c1-12(18,6-21-2)5-15-11(17)7-3-8(13)10(14)9(4-7)16(19)20/h3-4,18H,5-6H2,1-2H3,(H,15,17)
InChIKeyUCJJYUIKSMZMCF-UHFFFAOYSA-N
XLogP2.75
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,4-dichloro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzamide
CID 65107064
5,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-carboxamide
CID 113239579
3-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
CID 103773567
2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide
CID 103817351
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide
CID 103857578
3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
CID 115622723
3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 113463738
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79389561
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide (CID 106244981) is 3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide is CSCC(C)(O)CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide?
The InChIKey is UCJJYUIKSMZMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4S/c1-12(18,6-21-2)5-15-11(17)7-3-8(13)10(14)9(4-7)16(19)20/h3-4,18H,5-6H2,1-2H3,(H,15,17).
What are the key properties of 3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide?
3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide has a molecular weight of 353.23 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide is sourced from PubChem (CID 106244981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).