2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

C26H30N2O3S2 — CID 30175211

IUPAC2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(CSCCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H30N2O3S2/c1-21-9-13-23(14-10-21)20-32-18-6-17-27-26(29)19-28(24-15-11-22(2)12-16-24)33(30,31)25-7-4-3-5-8-25/h3-5,7-16H,6,17-20H2,1-2H3,(H,27,29)
InChIKeyKKKNOLCBYMUBGK-UHFFFAOYSA-N
MW482.67 g/mol
LogP4.94
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30175211) has the molecular formula C26H30N2O3S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30175211
Molecular FormulaC26H30N2O3S2
Molecular Weight482.67 g/mol
Exact Mass482.17
IUPAC Name2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(CSCCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H30N2O3S2/c1-21-9-13-23(14-10-21)20-32-18-6-17-27-26(29)19-28(24-15-11-22(2)12-16-24)33(30,31)25-7-4-3-5-8-25/h3-5,7-16H,6,17-20H2,1-2H3,(H,27,29)
InChIKeyKKKNOLCBYMUBGK-UHFFFAOYSA-N
XLogP4.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.94
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-ethylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30229583
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30229569
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212775
2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174110
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30176220
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43897828
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892379
N-(2-benzylsulfanylethyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344981
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126196981
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894004
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344982
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30205045

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30175211) is 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1ccc(CSCCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is KKKNOLCBYMUBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S2/c1-21-9-13-23(14-10-21)20-32-18-6-17-27-26(29)19-28(24-15-11-22(2)12-16-24)33(30,31)25-7-4-3-5-8-25/h3-5,7-16H,6,17-20H2,1-2H3,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 482.67 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30175211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).