4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide

C13H17ClN2O3S — CID 115636279

IUPAC4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
SMILESCSCCC(C)N(C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O3S/c1-9(6-7-20-3)15(2)13(17)10-4-5-11(14)12(8-10)16(18)19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBGDVBUVKIDFYDO-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.46
Rot. Bonds6

About 4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide

4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide (PubChem CID 115636279) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
PubChem CID115636279
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
SMILESCSCCC(C)N(C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O3S/c1-9(6-7-20-3)15(2)13(17)10-4-5-11(14)12(8-10)16(18)19/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBGDVBUVKIDFYDO-UHFFFAOYSA-N
XLogP3.46
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.46
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

3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 115636278
N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115637136
4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
CID 114217633
4-amino-3,5-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 115869170
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115987377
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
3-hydroxy-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 113366826
4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 46402417
3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 103707593
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide (CID 115636279) is 4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide is CSCCC(C)N(C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is BGDVBUVKIDFYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-9(6-7-20-3)15(2)13(17)10-4-5-11(14)12(8-10)16(18)19/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide has a molecular weight of 316.81 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 115636279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).