N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide

C17H18N2O3S — CID 4016425

IUPACN-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c20-17(12-15-8-4-5-9-16(15)19(21)22)18-10-11-23-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,18,20)
InChIKeyHXPPQKSIENHJFA-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.19
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide

N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide (PubChem CID 4016425) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide
PubChem CID4016425
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c20-17(12-15-8-4-5-9-16(15)19(21)22)18-10-11-23-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,18,20)
InChIKeyHXPPQKSIENHJFA-UHFFFAOYSA-N
XLogP3.19
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide
CID 60568912
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 126180632
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7569882
N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
N-[3-(dimethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 3387628
2-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)acetamide
CID 24615540
N-[3-(ethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 43601616
N-(2-azidoethyl)-2-(2-nitrophenyl)acetamide
CID 61342315
N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide
CID 27802160
N-[3-(N-ethylanilino)propyl]-2-(2-nitrophenyl)acetamide
CID 41278296
N-[(4-aminophenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 116649980

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide (CID 4016425) is N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide?
The InChIKey is HXPPQKSIENHJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-17(12-15-8-4-5-9-16(15)19(21)22)18-10-11-23-13-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,18,20).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide?
N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide has a molecular weight of 330.41 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 4016425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).