N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C17H17ClN2O3S2 — CID 2897719

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3S2/c18-14-3-7-16(8-4-14)25-10-9-19-17(21)12-24-11-13-1-5-15(6-2-13)20(22)23/h1-8H,9-12H2,(H,19,21)
InChIKeyNZJRLCUXDKINOU-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.39
Rot. Bonds9

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

N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 2897719) has the molecular formula C17H17ClN2O3S2 and a molecular weight of 396.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID2897719
Molecular FormulaC17H17ClN2O3S2
Molecular Weight396.92 g/mol
Exact Mass396.04
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3S2/c18-14-3-7-16(8-4-14)25-10-9-19-17(21)12-24-11-13-1-5-15(6-2-13)20(22)23/h1-8H,9-12H2,(H,19,21)
InChIKeyNZJRLCUXDKINOU-UHFFFAOYSA-N
XLogP4.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.39
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-(4-chlorophenyl)sulfanylethyl]-2-(4-nitrophenyl)acetamide
CID 9258857
N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2288011
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 27994605
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2284206
N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 126143761
2-benzylsulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 3774392
2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132676544
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55741154
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 2301974
2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308837
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119502828

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 2897719) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc([N+](=O)[O-])cc1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is NZJRLCUXDKINOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S2/c18-14-3-7-16(8-4-14)25-10-9-19-17(21)12-24-11-13-1-5-15(6-2-13)20(22)23/h1-8H,9-12H2,(H,19,21).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 396.92 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2897719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).