N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide

C42H36N2O2S2 — CID 87179308

IUPACN,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide
SMILESO=C(c1ccc(SSc2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H36N2O2S2/c45-41(43(29-33-13-5-1-6-14-33)30-34-15-7-2-8-16-34)37-21-25-39(26-22-37)47-48-40-27-23-38(24-28-40)42(46)44(31-35-17-9-3-10-18-35)32-36-19-11-4-12-20-36/h1-28H,29-32H2
InChIKeyODULRPOKCJRJRU-UHFFFAOYSA-N
MW664.90 g/mol
LogP10.17
Rot. Bonds13

About N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide

N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide (PubChem CID 87179308) has the molecular formula C42H36N2O2S2 and a molecular weight of 664.90 g/mol. Its IUPAC name is N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide
PubChem CID87179308
Molecular FormulaC42H36N2O2S2
Molecular Weight664.90 g/mol
Exact Mass664.22
IUPAC NameN,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide
SMILESO=C(c1ccc(SSc2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H36N2O2S2/c45-41(43(29-33-13-5-1-6-14-33)30-34-15-7-2-8-16-34)37-21-25-39(26-22-37)47-48-40-27-23-38(24-28-40)42(46)44(31-35-17-9-3-10-18-35)32-36-19-11-4-12-20-36/h1-28H,29-32H2
InChIKeyODULRPOKCJRJRU-UHFFFAOYSA-N
XLogP10.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.90
LogP ≤ 510.17
H-Bond Donors ≤ 50
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 N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide?
The IUPAC name of N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide (CID 87179308) is N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide.
What is the SMILES notation for N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide?
The canonical SMILES for N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide is O=C(c1ccc(SSc2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide?
The InChIKey is ODULRPOKCJRJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O2S2/c45-41(43(29-33-13-5-1-6-14-33)30-34-15-7-2-8-16-34)37-21-25-39(26-22-37)47-48-40-27-23-38(24-28-40)42(46)44(31-35-17-9-3-10-18-35)32-36-19-11-4-12-20-36/h1-28H,29-32H2.
What are the key properties of N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide?
N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide has a molecular weight of 664.90 g/mol, XLogP of 10.17, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[[4-(dibenzylcarbamoyl)phenyl]disulfanyl]benzamide is sourced from PubChem (CID 87179308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).