N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide

C18H31N3O3S2 — CID 53282024

IUPACN-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
SMILESCc1ccc(C)c(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H31N3O3S2/c1-14-8-9-15(2)16(12-14)21(26(23,24)20(6)7)13-17(22)19-10-11-25-18(3,4)5/h8-9,12H,10-11,13H2,1-7H3,(H,19,22)
InChIKeyIPUSCKBXSSHNPH-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.56
Rot. Bonds8

About N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide

N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide (PubChem CID 53282024) has the molecular formula C18H31N3O3S2 and a molecular weight of 401.60 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
PubChem CID53282024
Molecular FormulaC18H31N3O3S2
Molecular Weight401.60 g/mol
Exact Mass401.18
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
SMILESCc1ccc(C)c(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H31N3O3S2/c1-14-8-9-15(2)16(12-14)21(26(23,24)20(6)7)13-17(22)19-10-11-25-18(3,4)5/h8-9,12H,10-11,13H2,1-7H3,(H,19,22)
InChIKeyIPUSCKBXSSHNPH-UHFFFAOYSA-N
XLogP2.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.56
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

N-butyl-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
CID 53282051
N-(2-tert-butylsulfanylethyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 3969796
N-butan-2-yl-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
CID 53281939
N-(1-adamantyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
CID 92663910
N-(3-chlorophenyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
CID 92663794
N-(2,4-difluorophenyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
CID 53282036
N-cyclohexyl-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
CID 53281968
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 92663694
N-[1-(3,4-dimethylphenyl)ethyl]-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide
CID 132665488
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51343907
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-(3-methoxyphenyl)acetamide
CID 53282064
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-(4-phenoxyphenyl)acetamide
CID 92663800

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide (CID 53282024) is N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide is Cc1ccc(C)c(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)N(C)C)c1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide?
The InChIKey is IPUSCKBXSSHNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S2/c1-14-8-9-15(2)16(12-14)21(26(23,24)20(6)7)13-17(22)19-10-11-25-18(3,4)5/h8-9,12H,10-11,13H2,1-7H3,(H,19,22).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide?
N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide has a molecular weight of 401.60 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetamide is sourced from PubChem (CID 53282024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).