methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate

C18H27N3O6S — CID 91949851

IUPACmethyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCCC3)CC2)o1
InChIInChI=1S/C18H27N3O6S/c1-26-18(23)15-4-5-16(27-15)28(24,25)21-11-6-14(7-12-21)17(22)19-8-13-20-9-2-3-10-20/h4-5,14H,2-3,6-13H2,1H3,(H,19,22)
InChIKeyYXKXJNIAGPEPPF-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.68
Rot. Bonds7

About methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate

methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 91949851) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID91949851
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Namemethyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCCC3)CC2)o1
InChIInChI=1S/C18H27N3O6S/c1-26-18(23)15-4-5-16(27-15)28(24,25)21-11-6-14(7-12-21)17(22)19-8-13-20-9-2-3-10-20/h4-5,14H,2-3,6-13H2,1H3,(H,19,22)
InChIKeyYXKXJNIAGPEPPF-UHFFFAOYSA-N
XLogP0.68
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate with MolForge

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Related Compounds

methyl 5-pyrrolidin-1-ylsulfonylfuran-2-carboxylate
CID 716787
ethyl 5-[4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650324
5-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119179323
1-(benzenesulfonyl)-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 55723344
methyl 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 91949848
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 47029743
1-(2-carbamoylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 8531440
N-[2-(azepan-1-yl)ethyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55613661
N-[2-(azepan-1-yl)ethyl]-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
CID 4135815
ethyl 5-[4-[(1-methoxycarbonyl-4-methylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55808924
N-(3-piperidin-1-ylpropyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 27743802

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate (CID 91949851) is methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCCC3)CC2)o1.
What is the InChIKey of methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is YXKXJNIAGPEPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-26-18(23)15-4-5-16(27-15)28(24,25)21-11-6-14(7-12-21)17(22)19-8-13-20-9-2-3-10-20/h4-5,14H,2-3,6-13H2,1H3,(H,19,22).
What are the key properties of methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 91949851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).