N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide

C27H32N2O4S2 — CID 30248283

IUPACN-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
SMILESCc1ccccc1CSCCCNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C27H32N2O4S2/c1-22-9-6-7-12-24(22)21-34-18-8-17-28-27(30)19-29(35(2,31)32)25-13-15-26(16-14-25)33-20-23-10-4-3-5-11-23/h3-7,9-16H,8,17-21H2,1-2H3,(H,28,30)
InChIKeyIVNOWZBYBZZREG-UHFFFAOYSA-N
MW512.70 g/mol
LogP4.78
Rot. Bonds13

About N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide

N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide (PubChem CID 30248283) has the molecular formula C27H32N2O4S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
PubChem CID30248283
Molecular FormulaC27H32N2O4S2
Molecular Weight512.70 g/mol
Exact Mass512.18
IUPAC NameN-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
SMILESCc1ccccc1CSCCCNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C27H32N2O4S2/c1-22-9-6-7-12-24(22)21-34-18-8-17-28-27(30)19-29(35(2,31)32)25-13-15-26(16-14-25)33-20-23-10-4-3-5-11-23/h3-7,9-16H,8,17-21H2,1-2H3,(H,28,30)
InChIKeyIVNOWZBYBZZREG-UHFFFAOYSA-N
XLogP4.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2176065
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43898643
N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 2231727
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30248258
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220090
2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30248651
N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 30230300
N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
CID 30253995
2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30220425
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242201

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide?
The IUPAC name of N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide (CID 30248283) is N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide.
What is the SMILES notation for N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide?
The canonical SMILES for N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide is Cc1ccccc1CSCCCNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide?
The InChIKey is IVNOWZBYBZZREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S2/c1-22-9-6-7-12-24(22)21-34-18-8-17-28-27(30)19-29(35(2,31)32)25-13-15-26(16-14-25)33-20-23-10-4-3-5-11-23/h3-7,9-16H,8,17-21H2,1-2H3,(H,28,30).
What are the key properties of N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide?
N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide has a molecular weight of 512.70 g/mol, XLogP of 4.78, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide is sourced from PubChem (CID 30248283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).