2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide

C16H16N2O2S2 — CID 54485166

IUPAC2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide
SMILESCc1cccc(SSc2cccc(C)c2C(N)=O)c1C(N)=O
InChIInChI=1S/C16H16N2O2S2/c1-9-5-3-7-11(13(9)15(17)19)21-22-12-8-4-6-10(2)14(12)16(18)20/h3-8H,1-2H3,(H2,17,19)(H2,18,20)
InChIKeyXRUDIVFUVNENRP-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.30
Rot. Bonds5

About 2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide

2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide (PubChem CID 54485166) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide.

Molecular Properties

Compound Name2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide
PubChem CID54485166
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide
SMILESCc1cccc(SSc2cccc(C)c2C(N)=O)c1C(N)=O
InChIInChI=1S/C16H16N2O2S2/c1-9-5-3-7-11(13(9)15(17)19)21-22-12-8-4-6-10(2)14(12)16(18)20/h3-8H,1-2H3,(H2,17,19)(H2,18,20)
InChIKeyXRUDIVFUVNENRP-UHFFFAOYSA-N
XLogP3.30
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide?
The IUPAC name of 2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide (CID 54485166) is 2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide.
What is the SMILES notation for 2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide?
The canonical SMILES for 2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide is Cc1cccc(SSc2cccc(C)c2C(N)=O)c1C(N)=O.
What is the InChIKey of 2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide?
The InChIKey is XRUDIVFUVNENRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-9-5-3-7-11(13(9)15(17)19)21-22-12-8-4-6-10(2)14(12)16(18)20/h3-8H,1-2H3,(H2,17,19)(H2,18,20).
What are the key properties of 2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide?
2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide has a molecular weight of 332.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamoyl-3-methylphenyl)disulfanyl]-6-methylbenzamide is sourced from PubChem (CID 54485166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).