2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide

C21H18N2O5S2 — CID 10670857

IUPAC2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide
SMILESNC(=O)c1c(SCc2ccccc2)cc([N+](=O)[O-])cc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H18N2O5S2/c22-21(24)20-18(29-13-15-7-3-1-4-8-15)11-17(23(25)26)12-19(20)30(27,28)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H2,22,24)
InChIKeyMZCITKUVFGZACX-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.96
Rot. Bonds8

About 2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide

2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide (PubChem CID 10670857) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide
PubChem CID10670857
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Name2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide
SMILESNC(=O)c1c(SCc2ccccc2)cc([N+](=O)[O-])cc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H18N2O5S2/c22-21(24)20-18(29-13-15-7-3-1-4-8-15)11-17(23(25)26)12-19(20)30(27,28)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H2,22,24)
InChIKeyMZCITKUVFGZACX-UHFFFAOYSA-N
XLogP3.96
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.96
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 2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide?
The IUPAC name of 2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide (CID 10670857) is 2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide.
What is the SMILES notation for 2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide?
The canonical SMILES for 2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide is NC(=O)c1c(SCc2ccccc2)cc([N+](=O)[O-])cc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide?
The InChIKey is MZCITKUVFGZACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c22-21(24)20-18(29-13-15-7-3-1-4-8-15)11-17(23(25)26)12-19(20)30(27,28)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H2,22,24).
What are the key properties of 2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide?
2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide has a molecular weight of 442.52 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide is sourced from PubChem (CID 10670857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).