N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C18H20N2O3S2 — CID 2281960

IUPACN-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NCCSCc1ccccc1
InChIInChI=1S/C18H20N2O3S2/c21-18(19-10-11-24-12-15-4-2-1-3-5-15)14-25-13-16-6-8-17(9-7-16)20(22)23/h1-9H,10-14H2,(H,19,21)
InChIKeyBZNVWPBWSOLOHP-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.88
Rot. Bonds10

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

N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 2281960) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID2281960
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NCCSCc1ccccc1
InChIInChI=1S/C18H20N2O3S2/c21-18(19-10-11-24-12-15-4-2-1-3-5-15)14-25-13-16-6-8-17(9-7-16)20(22)23/h1-9H,10-14H2,(H,19,21)
InChIKeyBZNVWPBWSOLOHP-UHFFFAOYSA-N
XLogP3.88
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 2281960) is N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is BZNVWPBWSOLOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c21-18(19-10-11-24-12-15-4-2-1-3-5-15)14-25-13-16-6-8-17(9-7-16)20(22)23/h1-9H,10-14H2,(H,19,21).
What are the key properties of N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 376.50 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2281960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).