5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide

C17H18N2O3S2 — CID 27828924

IUPAC5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCCCSc2ccccc2)c1
InChIInChI=1S/C17H18N2O3S2/c1-23-14-8-9-16(19(21)22)15(12-14)17(20)18-10-5-11-24-13-6-3-2-4-7-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,18,20)
InChIKeyNTDHURQVMXOIMO-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.23
Rot. Bonds8

About 5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide

5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide (PubChem CID 27828924) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
PubChem CID27828924
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCCCSc2ccccc2)c1
InChIInChI=1S/C17H18N2O3S2/c1-23-14-8-9-16(19(21)22)15(12-14)17(20)18-10-5-11-24-13-6-3-2-4-7-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,18,20)
InChIKeyNTDHURQVMXOIMO-UHFFFAOYSA-N
XLogP4.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.23
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

5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide
CID 91737457
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929022
2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 23152090
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 27007939
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 32604919
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide?
The IUPAC name of 5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide (CID 27828924) is 5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide.
What is the SMILES notation for 5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide?
The canonical SMILES for 5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NCCCSc2ccccc2)c1.
What is the InChIKey of 5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide?
The InChIKey is NTDHURQVMXOIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-23-14-8-9-16(19(21)22)15(12-14)17(20)18-10-5-11-24-13-6-3-2-4-7-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,18,20).
What are the key properties of 5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide?
5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide has a molecular weight of 362.48 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide is sourced from PubChem (CID 27828924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).