N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide

C17H28N2O5S2 — CID 2289498

IUPACN-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C17H28N2O5S2/c1-17(2,3)25-10-9-18-16(20)12-19(26(6,21)22)14-8-7-13(23-4)11-15(14)24-5/h7-8,11H,9-10,12H2,1-6H3,(H,18,20)
InChIKeyIEESFUNMISBBHE-UHFFFAOYSA-N
MW404.55 g/mol
LogP2.12
Rot. Bonds9

About N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide

N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 2289498) has the molecular formula C17H28N2O5S2 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
PubChem CID2289498
Molecular FormulaC17H28N2O5S2
Molecular Weight404.55 g/mol
Exact Mass404.14
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C17H28N2O5S2/c1-17(2,3)25-10-9-18-16(20)12-19(26(6,21)22)14-8-7-13(23-4)11-15(14)24-5/h7-8,11H,9-10,12H2,1-6H3,(H,18,20)
InChIKeyIEESFUNMISBBHE-UHFFFAOYSA-N
XLogP2.12
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide (CID 2289498) is N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is IEESFUNMISBBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S2/c1-17(2,3)25-10-9-18-16(20)12-19(26(6,21)22)14-8-7-13(23-4)11-15(14)24-5/h7-8,11H,9-10,12H2,1-6H3,(H,18,20).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 404.55 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 2289498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).