N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide

C13H17N3O3S — CID 62682849

IUPACN-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide
SMILESCNc1cc(C(=O)N(C)C2CCSC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-14-11-7-9(3-4-12(11)16(18)19)13(17)15(2)10-5-6-20-8-10/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyWRSRSQZMIGUFKA-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.21
Rot. Bonds4

About N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide

N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide (PubChem CID 62682849) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound NameN-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide
PubChem CID62682849
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide
SMILESCNc1cc(C(=O)N(C)C2CCSC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-14-11-7-9(3-4-12(11)16(18)19)13(17)15(2)10-5-6-20-8-10/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyWRSRSQZMIGUFKA-UHFFFAOYSA-N
XLogP2.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.21
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'}

Analyze N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide 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

3-amino-N-methyl-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682848
4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 62168467
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 115649333
N-cyclohexyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 17396951
4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
CID 62156139
2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 103852286
3-hydrazinyl-N-methyl-4-nitro-N-(oxan-4-yl)benzamide
CID 62682884
4-hydrazinyl-N,3-dimethyl-N-(thiolan-3-yl)benzamide
CID 63212671
3-hydroxy-N,4-dimethyl-N-(thiolan-3-yl)benzamide
CID 43296951
3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide
CID 81471867
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-amino-3-fluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 62679843

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide?
The IUPAC name of N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide (CID 62682849) is N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide?
The canonical SMILES for N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide is CNc1cc(C(=O)N(C)C2CCSC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide?
The InChIKey is WRSRSQZMIGUFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-14-11-7-9(3-4-12(11)16(18)19)13(17)15(2)10-5-6-20-8-10/h3-4,7,10,14H,5-6,8H2,1-2H3.
What are the key properties of N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide?
N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide has a molecular weight of 295.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 62682849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).