2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide

C14H19N3O3S — CID 115936896

IUPAC2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide
SMILESCNc1c(C(=O)NCC2(C)CCCS2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-14(7-4-8-21-14)9-16-13(18)10-5-3-6-11(17(19)20)12(10)15-2/h3,5-6,15H,4,7-9H2,1-2H3,(H,16,18)
InChIKeyOZKQONMDDVMFJD-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.65
Rot. Bonds5

About 2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide

2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide (PubChem CID 115936896) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide
PubChem CID115936896
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide
SMILESCNc1c(C(=O)NCC2(C)CCCS2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3S/c1-14(7-4-8-21-14)9-16-13(18)10-5-3-6-11(17(19)20)12(10)15-2/h3,5-6,15H,4,7-9H2,1-2H3,(H,16,18)
InChIKeyOZKQONMDDVMFJD-UHFFFAOYSA-N
XLogP2.65
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.65
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'}

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Related Compounds

2-(methylamino)-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 104773289
2-amino-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80725565
2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide
CID 104773319
N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide
CID 112580559
2,4-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 103759085
2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528718
3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120694317
1-(2-chloro-6-nitrophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80722454
2-fluoro-4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113355644
2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 115936633
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
N',N'-dimethyl-2-(methylamino)-3-nitrobenzohydrazide
CID 112580635

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide (CID 115936896) is 2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide is CNc1c(C(=O)NCC2(C)CCCS2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is OZKQONMDDVMFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-14(7-4-8-21-14)9-16-13(18)10-5-3-6-11(17(19)20)12(10)15-2/h3,5-6,15H,4,7-9H2,1-2H3,(H,16,18).
What are the key properties of 2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide?
2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 309.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 115936896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).