2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

C22H30N2O3S2 — CID 30223677

IUPAC2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1cccc(CSCCCNC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O3S2/c1-17-8-5-11-20(14-17)16-28-13-7-12-23-21(25)15-24(29(4,26)27)22-18(2)9-6-10-19(22)3/h5-6,8-11,14H,7,12-13,15-16H2,1-4H3,(H,23,25)
InChIKeyKQOUBCYEVLUFAV-UHFFFAOYSA-N
MW434.63 g/mol
LogP3.82
Rot. Bonds10

About 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30223677) has the molecular formula C22H30N2O3S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30223677
Molecular FormulaC22H30N2O3S2
Molecular Weight434.63 g/mol
Exact Mass434.17
IUPAC Name2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1cccc(CSCCCNC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O3S2/c1-17-8-5-11-20(14-17)16-28-13-7-12-23-21(25)15-24(29(4,26)27)22-18(2)9-6-10-19(22)3/h5-6,8-11,14H,7,12-13,15-16H2,1-4H3,(H,23,25)
InChIKeyKQOUBCYEVLUFAV-UHFFFAOYSA-N
XLogP3.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.82
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-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223978
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30222390
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220896
2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174110
2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175914
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223575
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30247845
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
N-(2-benzylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 3143366
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-pentylacetamide
CID 113154007
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43894587

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30223677) is 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1cccc(CSCCCNC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)c1.
What is the InChIKey of 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is KQOUBCYEVLUFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S2/c1-17-8-5-11-20(14-17)16-28-13-7-12-23-21(25)15-24(29(4,26)27)22-18(2)9-6-10-19(22)3/h5-6,8-11,14H,7,12-13,15-16H2,1-4H3,(H,23,25).
What are the key properties of 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 434.63 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30223677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).