N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide

C14H16N4O4S — CID 87926928

IUPACN-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide
SMILESCCN(C#N)C(=O)C(CSC)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O4S/c1-3-17(9-15)14(20)11(8-23-2)16-13(19)10-6-4-5-7-12(10)18(21)22/h4-7,11H,3,8H2,1-2H3,(H,16,19)
InChIKeyWEBDRYJXFNZLOQ-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.39
Rot. Bonds7

About N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide

N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide (PubChem CID 87926928) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide
PubChem CID87926928
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC NameN-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide
SMILESCCN(C#N)C(=O)C(CSC)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O4S/c1-3-17(9-15)14(20)11(8-23-2)16-13(19)10-6-4-5-7-12(10)18(21)22/h4-7,11H,3,8H2,1-2H3,(H,16,19)
InChIKeyWEBDRYJXFNZLOQ-UHFFFAOYSA-N
XLogP1.39
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide
CID 145371550
2-nitro-N-(1-phenylbutan-2-yl)benzamide
CID 2972781
N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide
CID 87994306
(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708988
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109

Frequently Asked Questions

What is the IUPAC name of N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide (CID 87926928) is N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide is CCN(C#N)C(=O)C(CSC)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide?
The InChIKey is WEBDRYJXFNZLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-3-17(9-15)14(20)11(8-23-2)16-13(19)10-6-4-5-7-12(10)18(21)22/h4-7,11H,3,8H2,1-2H3,(H,16,19).
What are the key properties of N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide?
N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide has a molecular weight of 336.37 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 87926928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).