2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide

C29H27ClN2O3S2 — CID 124544509

IUPAC2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H27ClN2O3S2/c1-22-11-17-26(18-12-22)37(34,35)32(21-23-7-3-2-4-8-23)28-10-6-5-9-27(28)29(33)31-19-20-36-25-15-13-24(30)14-16-25/h2-18H,19-21H2,1H3,(H,31,33)
InChIKeyRJQLUEGENOYCKN-UHFFFAOYSA-N
MW551.13 g/mol
LogP6.57
Rot. Bonds10

About 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide (PubChem CID 124544509) has the molecular formula C29H27ClN2O3S2 and a molecular weight of 551.13 g/mol. Its IUPAC name is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide
PubChem CID124544509
Molecular FormulaC29H27ClN2O3S2
Molecular Weight551.13 g/mol
Exact Mass550.12
IUPAC Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H27ClN2O3S2/c1-22-11-17-26(18-12-22)37(34,35)32(21-23-7-3-2-4-8-23)28-10-6-5-9-27(28)29(33)31-19-20-36-25-15-13-24(30)14-16-25/h2-18H,19-21H2,1H3,(H,31,33)
InChIKeyRJQLUEGENOYCKN-UHFFFAOYSA-N
XLogP6.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 56.57
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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Related Compounds

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4296623
2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-phenylsulfanylethyl)benzamide
CID 126337845
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 126032040
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide
CID 99644429
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 43881989
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methylideneamino]benzamide
CID 3518058
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 92675422
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 94862659
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 99941642
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 94864403
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 126178427
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 133165406

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide?
The IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide (CID 124544509) is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide?
The canonical SMILES for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide?
The InChIKey is RJQLUEGENOYCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O3S2/c1-22-11-17-26(18-12-22)37(34,35)32(21-23-7-3-2-4-8-23)28-10-6-5-9-27(28)29(33)31-19-20-36-25-15-13-24(30)14-16-25/h2-18H,19-21H2,1H3,(H,31,33).
What are the key properties of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide?
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide has a molecular weight of 551.13 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 124544509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).