2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline

C18H19N3O4S — CID 70425313

IUPAC2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline
SMILESCOc1ccc(N(C)C)c(CS(=O)c2nc3cc4c(cc3[nH]2)OCO4)c1
InChIInChI=1S/C18H19N3O4S/c1-21(2)15-5-4-12(23-3)6-11(15)9-26(22)18-19-13-7-16-17(25-10-24-16)8-14(13)20-18/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyIJFQEFIUDVYVMD-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.67
Rot. Bonds5

About 2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline

2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline (PubChem CID 70425313) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline
PubChem CID70425313
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline
SMILESCOc1ccc(N(C)C)c(CS(=O)c2nc3cc4c(cc3[nH]2)OCO4)c1
InChIInChI=1S/C18H19N3O4S/c1-21(2)15-5-4-12(23-3)6-11(15)9-26(22)18-19-13-7-16-17(25-10-24-16)8-14(13)20-18/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyIJFQEFIUDVYVMD-UHFFFAOYSA-N
XLogP2.67
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline?
The IUPAC name of 2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline (CID 70425313) is 2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline.
What is the SMILES notation for 2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline?
The canonical SMILES for 2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline is COc1ccc(N(C)C)c(CS(=O)c2nc3cc4c(cc3[nH]2)OCO4)c1.
What is the InChIKey of 2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline?
The InChIKey is IJFQEFIUDVYVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-21(2)15-5-4-12(23-3)6-11(15)9-26(22)18-19-13-7-16-17(25-10-24-16)8-14(13)20-18/h4-8H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline?
2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline has a molecular weight of 373.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline is sourced from PubChem (CID 70425313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).