N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide

C14H20N2O3S — CID 70036248

IUPACN,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide
SMILESCCN(CC)C(=O)CSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-3-15(4-2)14(17)11-20-13(10-16(18)19)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyANCMKMUBAGZEBP-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.61
Rot. Bonds8

About N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide

N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide (PubChem CID 70036248) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide
PubChem CID70036248
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide
SMILESCCN(CC)C(=O)CSC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-3-15(4-2)14(17)11-20-13(10-16(18)19)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyANCMKMUBAGZEBP-UHFFFAOYSA-N
XLogP2.61
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-(4-bromothiophen-2-yl)-2-nitroethyl]sulfanyl-N,N-diethylacetamide
CID 70038766
(2-nitro-1-pentylsulfanylethyl)benzene
CID 25207858
[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
CID 86219122
2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid
CID 70167970
N,N-dimethyl-2-[(1R)-1-phenylpropyl]sulfanylacetamide
CID 97223884
2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate
CID 18402278
N,N-diethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 60623990
(2-nitro-1-phenylethyl)benzene
CID 11521460
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
2-deuterio-N,N-diethyl-2-hydroxy-2-phenylacetamide
CID 90474492
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
N,N-diethyl-2-(2-methylpropylsulfanyl)-2-phenylacetamide
CID 112795259

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide?
The IUPAC name of N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide (CID 70036248) is N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide.
What is the SMILES notation for N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide?
The canonical SMILES for N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide is CCN(CC)C(=O)CSC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide?
The InChIKey is ANCMKMUBAGZEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-15(4-2)14(17)11-20-13(10-16(18)19)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3.
What are the key properties of N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide?
N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide has a molecular weight of 296.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide is sourced from PubChem (CID 70036248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).