ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate

C22H25N3O4S — CID 646101

IUPACethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)n2c(CN3CCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-29-22(26)17-10-12-18(13-11-17)30(27,28)25-20-9-5-4-8-19(20)23-21(25)16-24-14-6-3-7-15-24/h4-5,8-13H,2-3,6-7,14-16H2,1H3
InChIKeyKURDVQDHYKTQIA-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.44
Rot. Bonds6

About ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate

ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate (PubChem CID 646101) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate
PubChem CID646101
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)n2c(CN3CCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-29-22(26)17-10-12-18(13-11-17)30(27,28)25-20-9-5-4-8-19(20)23-21(25)16-24-14-6-3-7-15-24/h4-5,8-13H,2-3,6-7,14-16H2,1H3
InChIKeyKURDVQDHYKTQIA-UHFFFAOYSA-N
XLogP3.44
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate (CID 646101) is ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)n2c(CN3CCCCC3)nc3ccccc32)cc1.
What is the InChIKey of ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate?
The InChIKey is KURDVQDHYKTQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-29-22(26)17-10-12-18(13-11-17)30(27,28)25-20-9-5-4-8-19(20)23-21(25)16-24-14-6-3-7-15-24/h4-5,8-13H,2-3,6-7,14-16H2,1H3.
What are the key properties of ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate?
ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate has a molecular weight of 427.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(piperidin-1-ylmethyl)benzimidazol-1-yl]sulfonylbenzoate is sourced from PubChem (CID 646101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).