N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide

C21H20N2O3S — CID 60568912

IUPACN-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1cccc2ccccc12
InChIInChI=1S/C21H20N2O3S/c24-21(14-17-7-2-4-11-20(17)23(25)26)22-12-13-27-15-18-9-5-8-16-6-1-3-10-19(16)18/h1-11H,12-15H2,(H,22,24)
InChIKeyGPFAIOSJNOQIEE-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.34
Rot. Bonds8

About N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide

N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide (PubChem CID 60568912) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide
PubChem CID60568912
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1cccc2ccccc12
InChIInChI=1S/C21H20N2O3S/c24-21(14-17-7-2-4-11-20(17)23(25)26)22-12-13-27-15-18-9-5-8-16-6-1-3-10-19(16)18/h1-11H,12-15H2,(H,22,24)
InChIKeyGPFAIOSJNOQIEE-UHFFFAOYSA-N
XLogP4.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.34
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-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide
CID 4016425
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 126180632
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-naphthalen-1-ylacetamide
CID 18113744
N-[(4-aminophenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 116649980
N-(2-naphthalen-1-ylethyl)-2-nitrobenzamide
CID 19805473
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
4-amino-3-methoxy-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]butanamide
CID 120590294
N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 55381578
N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
N-[3-(ethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 43601616
N-(2-azidoethyl)-2-(2-nitrophenyl)acetamide
CID 61342315

Frequently Asked Questions

What is the IUPAC name of N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide (CID 60568912) is N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1cccc2ccccc12.
What is the InChIKey of N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide?
The InChIKey is GPFAIOSJNOQIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-21(14-17-7-2-4-11-20(17)23(25)26)22-12-13-27-15-18-9-5-8-16-6-1-3-10-19(16)18/h1-11H,12-15H2,(H,22,24).
What are the key properties of N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide?
N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide has a molecular weight of 380.47 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 60568912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).