ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate

C22H32N2O8S — CID 47029743

IUPACethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3(C(=O)OC)CCCCCC3)CC2)o1
InChIInChI=1S/C22H32N2O8S/c1-3-31-20(26)17-8-9-18(32-17)33(28,29)24-14-10-16(11-15-24)19(25)23-22(21(27)30-2)12-6-4-5-7-13-22/h8-9,16H,3-7,10-15H2,1-2H3,(H,23,25)
InChIKeyVYOAEYTWWWFSQC-UHFFFAOYSA-N
MW484.57 g/mol
LogP2.24
Rot. Bonds7

About ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 47029743) has the molecular formula C22H32N2O8S and a molecular weight of 484.57 g/mol. Its IUPAC name is ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID47029743
Molecular FormulaC22H32N2O8S
Molecular Weight484.57 g/mol
Exact Mass484.19
IUPAC Nameethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3(C(=O)OC)CCCCCC3)CC2)o1
InChIInChI=1S/C22H32N2O8S/c1-3-31-20(26)17-8-9-18(32-17)33(28,29)24-14-10-16(11-15-24)19(25)23-22(21(27)30-2)12-6-4-5-7-13-22/h8-9,16H,3-7,10-15H2,1-2H3,(H,23,25)
InChIKeyVYOAEYTWWWFSQC-UHFFFAOYSA-N
XLogP2.24
TPSA132.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[4-[(1-methoxycarbonyl-4-methylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55808924
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
ethyl 5-[4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650324
ethyl 5-[4-[(5-bromo-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55756486
ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671086
ethyl 5-[4-[(6-piperidin-1-yl-3-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55651934
ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55667340
ethyl 5-[4-[[2-(2-amino-2-oxoethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55672503
methyl 1-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 30373135
ethyl 5-[4-[benzyl-(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55992721
ethyl 5-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55668655
ethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-2-carboxylate;hydrochloride
CID 120779372

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate (CID 47029743) is ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3(C(=O)OC)CCCCCC3)CC2)o1.
What is the InChIKey of ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is VYOAEYTWWWFSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O8S/c1-3-31-20(26)17-8-9-18(32-17)33(28,29)24-14-10-16(11-15-24)19(25)23-22(21(27)30-2)12-6-4-5-7-13-22/h8-9,16H,3-7,10-15H2,1-2H3,(H,23,25).
What are the key properties of ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(1-methoxycarbonylcycloheptyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 47029743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).