N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide

C27H31NO3S2 — CID 76955652

IUPACN-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide
SMILESCCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H31NO3S2/c1-2-3-4-8-19-33(30,31)28-27(29)26-17-13-23(14-18-26)21-32-20-22-11-15-25(16-12-22)24-9-6-5-7-10-24/h5-7,9-18H,2-4,8,19-21H2,1H3,(H,28,29)
InChIKeyMKXMABKUVSOEJF-UHFFFAOYSA-N
MW481.68 g/mol
LogP6.43
Rot. Bonds12

About N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide

N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide (PubChem CID 76955652) has the molecular formula C27H31NO3S2 and a molecular weight of 481.68 g/mol. Its IUPAC name is N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide
PubChem CID76955652
Molecular FormulaC27H31NO3S2
Molecular Weight481.68 g/mol
Exact Mass481.17
IUPAC NameN-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide
SMILESCCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H31NO3S2/c1-2-3-4-8-19-33(30,31)28-27(29)26-17-13-23(14-18-26)21-32-20-22-11-15-25(16-12-22)24-9-6-5-7-10-24/h5-7,9-18H,2-4,8,19-21H2,1H3,(H,28,29)
InChIKeyMKXMABKUVSOEJF-UHFFFAOYSA-N
XLogP6.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide?
The IUPAC name of N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide (CID 76955652) is N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide.
What is the SMILES notation for N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide?
The canonical SMILES for N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide is CCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide?
The InChIKey is MKXMABKUVSOEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S2/c1-2-3-4-8-19-33(30,31)28-27(29)26-17-13-23(14-18-26)21-32-20-22-11-15-25(16-12-22)24-9-6-5-7-10-24/h5-7,9-18H,2-4,8,19-21H2,1H3,(H,28,29).
What are the key properties of N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide?
N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide has a molecular weight of 481.68 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexylsulfonyl-4-[(4-phenylphenyl)methylsulfanylmethyl]benzamide is sourced from PubChem (CID 76955652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).