2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

C25H28N2O3S2 — CID 30174110

IUPAC2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1cccc(CSCCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H28N2O3S2/c1-21-10-8-11-22(18-21)20-31-17-9-16-26-25(28)19-27(23-12-4-2-5-13-23)32(29,30)24-14-6-3-7-15-24/h2-8,10-15,18H,9,16-17,19-20H2,1H3,(H,26,28)
InChIKeyBRLBHDCGQZFJNH-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.63
Rot. Bonds11

About 2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30174110) has the molecular formula C25H28N2O3S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30174110
Molecular FormulaC25H28N2O3S2
Molecular Weight468.64 g/mol
Exact Mass468.15
IUPAC Name2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1cccc(CSCCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H28N2O3S2/c1-21-10-8-11-22(18-21)20-31-17-9-16-26-25(28)19-27(23-12-4-2-5-13-23)32(29,30)24-14-6-3-7-15-24/h2-8,10-15,18H,9,16-17,19-20H2,1H3,(H,26,28)
InChIKeyBRLBHDCGQZFJNH-UHFFFAOYSA-N
XLogP4.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.63
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-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892379
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175914
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43894587
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174835
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30229569
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30229583
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30249470
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892382
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30205045
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30176220
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43896698

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30174110) is 2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1cccc(CSCCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is BRLBHDCGQZFJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S2/c1-21-10-8-11-22(18-21)20-31-17-9-16-26-25(28)19-27(23-12-4-2-5-13-23)32(29,30)24-14-6-3-7-15-24/h2-8,10-15,18H,9,16-17,19-20H2,1H3,(H,26,28).
What are the key properties of 2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 468.64 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30174110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).