ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

C21H23ClN2O6S — CID 55692395

IUPACethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3c3ccccc3Cl)CC2)o1
InChIInChI=1S/C21H23ClN2O6S/c1-2-29-21(26)18-7-8-19(30-18)31(27,28)24-11-9-23(10-12-24)20(25)16-13-15(16)14-5-3-4-6-17(14)22/h3-8,15-16H,2,9-13H2,1H3
InChIKeyPTMPKBWLJNKIBY-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.75
Rot. Bonds6

About ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55692395) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55692395
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Nameethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3c3ccccc3Cl)CC2)o1
InChIInChI=1S/C21H23ClN2O6S/c1-2-29-21(26)18-7-8-19(30-18)31(27,28)24-11-9-23(10-12-24)20(25)16-13-15(16)14-5-3-4-6-17(14)22/h3-8,15-16H,2,9-13H2,1H3
InChIKeyPTMPKBWLJNKIBY-UHFFFAOYSA-N
XLogP2.75
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[4-(9H-fluoren-9-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851016
ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55961655
[2-(2-chlorophenyl)cyclopropyl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 55586130
ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55961526
ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55692469
ethyl 5-[4-[2-[(2R)-oxolan-2-yl]acetyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 51949011
ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 46464437
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
[2-(2-chlorophenyl)cyclopropyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112806323
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 43076440
ethyl 5-[4-[(2-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55667340

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 55692395) is ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3c3ccccc3Cl)CC2)o1.
What is the InChIKey of ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is PTMPKBWLJNKIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-2-29-21(26)18-7-8-19(30-18)31(27,28)24-11-9-23(10-12-24)20(25)16-13-15(16)14-5-3-4-6-17(14)22/h3-8,15-16H,2,9-13H2,1H3.
What are the key properties of ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 466.94 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55692395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).