2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline

C22H29N3O3S — CID 14578648

IUPAC2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline
SMILESCCOc1cc2nc(S(=O)Cc3c(C)ccc(C)c3N(C)C)[nH]c2cc1OCC
InChIInChI=1S/C22H29N3O3S/c1-7-27-19-11-17-18(12-20(19)28-8-2)24-22(23-17)29(26)13-16-14(3)9-10-15(4)21(16)25(5)6/h9-12H,7-8,13H2,1-6H3,(H,23,24)
InChIKeyWXQNIZQTVBFZBF-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.35
Rot. Bonds8

About 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline

2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline (PubChem CID 14578648) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline.

Molecular Properties

Compound Name2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline
PubChem CID14578648
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline
SMILESCCOc1cc2nc(S(=O)Cc3c(C)ccc(C)c3N(C)C)[nH]c2cc1OCC
InChIInChI=1S/C22H29N3O3S/c1-7-27-19-11-17-18(12-20(19)28-8-2)24-22(23-17)29(26)13-16-14(3)9-10-15(4)21(16)25(5)6/h9-12H,7-8,13H2,1-6H3,(H,23,24)
InChIKeyWXQNIZQTVBFZBF-UHFFFAOYSA-N
XLogP4.35
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline?
The IUPAC name of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline (CID 14578648) is 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline.
What is the SMILES notation for 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline?
The canonical SMILES for 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline is CCOc1cc2nc(S(=O)Cc3c(C)ccc(C)c3N(C)C)[nH]c2cc1OCC.
What is the InChIKey of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline?
The InChIKey is WXQNIZQTVBFZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-7-27-19-11-17-18(12-20(19)28-8-2)24-22(23-17)29(26)13-16-14(3)9-10-15(4)21(16)25(5)6/h9-12H,7-8,13H2,1-6H3,(H,23,24).
What are the key properties of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline?
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline has a molecular weight of 415.56 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3,6-tetramethylaniline is sourced from PubChem (CID 14578648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).