N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C14H20N2O4S — CID 126143761

IUPACN-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCCOCCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O4S/c1-2-20-9-3-8-15-14(17)11-21-10-12-4-6-13(7-5-12)16(18)19/h4-7H,2-3,8-11H2,1H3,(H,15,17)
InChIKeyWPQXUEBCSWWKGB-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.37
Rot. Bonds10

About N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 126143761) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID126143761
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCCOCCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O4S/c1-2-20-9-3-8-15-14(17)11-21-10-12-4-6-13(7-5-12)16(18)19/h4-7H,2-3,8-11H2,1H3,(H,15,17)
InChIKeyWPQXUEBCSWWKGB-UHFFFAOYSA-N
XLogP2.37
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2288011
N-(3-ethoxypropyl)-2-(4-nitrophenoxy)acetamide
CID 27680554
2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308837
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2897719
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
N-(3-ethoxypropyl)-2-(2-nitrophenyl)acetamide
CID 2179209
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040
methyl 4-[[2-(butylamino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 78786747
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 126143761) is N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is CCOCCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is WPQXUEBCSWWKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-20-9-3-8-15-14(17)11-21-10-12-4-6-13(7-5-12)16(18)19/h4-7H,2-3,8-11H2,1H3,(H,15,17).
What are the key properties of N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 312.39 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 126143761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).