3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide

C13H16Cl2N2O3S — CID 115636278

IUPAC3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide
SMILESCSCCC(C)N(C)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16Cl2N2O3S/c1-8(4-5-21-3)16(2)13(18)9-6-10(14)12(15)11(7-9)17(19)20/h6-8H,4-5H2,1-3H3
InChIKeyDRLMBBUQALEUDT-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.12
Rot. Bonds6

About 3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide

3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide (PubChem CID 115636278) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is 3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide
PubChem CID115636278
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Name3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide
SMILESCSCCC(C)N(C)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16Cl2N2O3S/c1-8(4-5-21-3)16(2)13(18)9-6-10(14)12(15)11(7-9)17(19)20/h6-8H,4-5H2,1-3H3
InChIKeyDRLMBBUQALEUDT-UHFFFAOYSA-N
XLogP4.12
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115636279
4-amino-3,5-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 115869170
N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115637136
3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
CID 43377659
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79389561
N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide
CID 4089041
3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
CID 62862378
3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide
CID 81059626
3-bromo-N,5-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 113461448
N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide
CID 43215514
3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 115649173
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide (CID 115636278) is 3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide is CSCCC(C)N(C)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
The InChIKey is DRLMBBUQALEUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c1-8(4-5-21-3)16(2)13(18)9-6-10(14)12(15)11(7-9)17(19)20/h6-8H,4-5H2,1-3H3.
What are the key properties of 3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide?
3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide has a molecular weight of 351.26 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 115636278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).