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

C14H21N3O3S — CID 115637136

IUPACN-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N(C)C(C)CCSC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-10(7-8-21-4)16(3)14(18)11-5-6-12(15-2)13(9-11)17(19)20/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyGVWXXACPWQSOAL-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.85
Rot. Bonds7

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

N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide (PubChem CID 115637136) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
PubChem CID115637136
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N(C)C(C)CCSC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-10(7-8-21-4)16(3)14(18)11-5-6-12(15-2)13(9-11)17(19)20/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyGVWXXACPWQSOAL-UHFFFAOYSA-N
XLogP2.85
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115636279
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115987377
3,4-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 115636278
methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
CID 9432010
3-hydroxy-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 113366826
4-(ethylamino)-N-(1-methoxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 60793718
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
N,N-dimethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
2-(ethylamino)-N-methyl-N-(4-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 115683356
4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 46402417
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 115649333
3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 103707593

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide (CID 115637136) is N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide is CNc1ccc(C(=O)N(C)C(C)CCSC)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is GVWXXACPWQSOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10(7-8-21-4)16(3)14(18)11-5-6-12(15-2)13(9-11)17(19)20/h5-6,9-10,15H,7-8H2,1-4H3.
What are the key properties of N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide?
N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide has a molecular weight of 311.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 115637136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).