N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide

C13H14N4O4S — CID 87994306

IUPACN-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide
SMILESCSC(CNC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCC#N
InChIInChI=1S/C13H14N4O4S/c1-22-11(13(19)15-7-6-14)8-16-12(18)9-4-2-3-5-10(9)17(20)21/h2-5,11H,7-8H2,1H3,(H,15,19)(H,16,18)
InChIKeyHJXAJIHTYXOITM-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.70
Rot. Bonds7

About N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide

N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide (PubChem CID 87994306) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide
PubChem CID87994306
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC NameN-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide
SMILESCSC(CNC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCC#N
InChIInChI=1S/C13H14N4O4S/c1-22-11(13(19)15-7-6-14)8-16-12(18)9-4-2-3-5-10(9)17(20)21/h2-5,11H,7-8H2,1H3,(H,15,19)(H,16,18)
InChIKeyHJXAJIHTYXOITM-UHFFFAOYSA-N
XLogP0.70
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
CID 113322559
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
N-(2-bromo-2-phenylethyl)-2-nitrobenzamide
CID 114308249
2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65218323
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
N-(2-amino-3-hydroxybutyl)-2-nitrobenzamide
CID 64540819
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide?
The IUPAC name of N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide (CID 87994306) is N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide is CSC(CNC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCC#N.
What is the InChIKey of N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide?
The InChIKey is HJXAJIHTYXOITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-22-11(13(19)15-7-6-14)8-16-12(18)9-4-2-3-5-10(9)17(20)21/h2-5,11H,7-8H2,1H3,(H,15,19)(H,16,18).
What are the key properties of N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide?
N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide has a molecular weight of 322.35 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide is sourced from PubChem (CID 87994306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).