N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide

C21H17N3O5S — CID 10693566

IUPACN-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide
SMILESO=C(NCc1ccccc1)c1c([N+](=O)[O-])cc(SCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O5S/c25-21(22-13-15-7-3-1-4-8-15)20-18(23(26)27)11-17(12-19(20)24(28)29)30-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,22,25)
InChIKeyFVSSUPIICOFQAF-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.73
Rot. Bonds8

About N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide

N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide (PubChem CID 10693566) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide.

Molecular Properties

Compound NameN-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide
PubChem CID10693566
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC NameN-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide
SMILESO=C(NCc1ccccc1)c1c([N+](=O)[O-])cc(SCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O5S/c25-21(22-13-15-7-3-1-4-8-15)20-18(23(26)27)11-17(12-19(20)24(28)29)30-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,22,25)
InChIKeyFVSSUPIICOFQAF-UHFFFAOYSA-N
XLogP4.73
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide?
The IUPAC name of N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide (CID 10693566) is N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide.
What is the SMILES notation for N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide?
The canonical SMILES for N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide is O=C(NCc1ccccc1)c1c([N+](=O)[O-])cc(SCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide?
The InChIKey is FVSSUPIICOFQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c25-21(22-13-15-7-3-1-4-8-15)20-18(23(26)27)11-17(12-19(20)24(28)29)30-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,22,25).
What are the key properties of N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide?
N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide has a molecular weight of 423.45 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide is sourced from PubChem (CID 10693566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).