2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide

C12H17N3O3S — CID 133327327

IUPAC2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
SMILESCSC(C)(C)CNc1ccc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C12H17N3O3S/c1-12(2,19-3)7-14-10-5-4-8(15(17)18)6-9(10)11(13)16/h4-6,14H,7H2,1-3H3,(H2,13,16)
InChIKeyILWHBPJFLZSUDC-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.25
Rot. Bonds6

About 2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide

2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide (PubChem CID 133327327) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
PubChem CID133327327
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
SMILESCSC(C)(C)CNc1ccc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C12H17N3O3S/c1-12(2,19-3)7-14-10-5-4-8(15(17)18)6-9(10)11(13)16/h4-6,14H,7H2,1-3H3,(H2,13,16)
InChIKeyILWHBPJFLZSUDC-UHFFFAOYSA-N
XLogP2.25
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.25
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'}

Analyze 2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid
CID 61264170
2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline
CID 133341357
2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
CID 79792901
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-nitrobenzamide
CID 115310146
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
CID 133454540
(2-carbamoyl-4-nitroanilino) 2-oxobutanoate
CID 91448131
5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973145
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide
CID 133275327
2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-nitrobenzamide
CID 133271563
2-[[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]amino]-5-nitrobenzamide
CID 133301141
5-nitro-2-[2-(quinolin-2-ylamino)ethylamino]benzamide
CID 133309757

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide?
The IUPAC name of 2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide (CID 133327327) is 2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide.
What is the SMILES notation for 2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide?
The canonical SMILES for 2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide is CSC(C)(C)CNc1ccc([N+](=O)[O-])cc1C(N)=O.
What is the InChIKey of 2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide?
The InChIKey is ILWHBPJFLZSUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2,19-3)7-14-10-5-4-8(15(17)18)6-9(10)11(13)16/h4-6,14H,7H2,1-3H3,(H2,13,16).
What are the key properties of 2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide?
2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide has a molecular weight of 283.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide is sourced from PubChem (CID 133327327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).