dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate

C22H23N3O6S — CID 154859167

IUPACdimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCC(n3cnc4ccccc43)C2)c1
InChIInChI=1S/C22H23N3O6S/c1-30-21(26)15-10-16(22(27)31-2)12-18(11-15)32(28,29)24-9-5-6-17(13-24)25-14-23-19-7-3-4-8-20(19)25/h3-4,7-8,10-12,14,17H,5-6,9,13H2,1-2H3
InChIKeyVAECWFKHSZJTFM-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.64
Rot. Bonds5

About dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate

dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate (PubChem CID 154859167) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
PubChem CID154859167
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Namedimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCC(n3cnc4ccccc43)C2)c1
InChIInChI=1S/C22H23N3O6S/c1-30-21(26)15-10-16(22(27)31-2)12-18(11-15)32(28,29)24-9-5-6-17(13-24)25-14-23-19-7-3-4-8-20(19)25/h3-4,7-8,10-12,14,17H,5-6,9,13H2,1-2H3
InChIKeyVAECWFKHSZJTFM-UHFFFAOYSA-N
XLogP2.64
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]benzimidazole
CID 121193881
dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119984455
dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 99799663
methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
CID 142526570
dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119980073
6-methyl-1-(1-methylsulfonylpiperidin-3-yl)benzimidazole
CID 122608654
methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 96528741
1-[(3R)-1-propan-2-ylpiperidin-3-yl]benzimidazole
CID 141346102
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
N-[4-methyl-2-[3-(4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 121193506
1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 23641500
1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 45475258

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate (CID 154859167) is dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCC(n3cnc4ccccc43)C2)c1.
What is the InChIKey of dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The InChIKey is VAECWFKHSZJTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-30-21(26)15-10-16(22(27)31-2)12-18(11-15)32(28,29)24-9-5-6-17(13-24)25-14-23-19-7-3-4-8-20(19)25/h3-4,7-8,10-12,14,17H,5-6,9,13H2,1-2H3.
What are the key properties of dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate has a molecular weight of 457.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 154859167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).