ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate

C21H24ClNO6S — CID 15993081

IUPACethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3Cl)o2)C1
InChIInChI=1S/C21H24ClNO6S/c1-2-28-21(25)15-7-5-11-23(12-15)20(24)19-10-9-17(29-19)14-30(26,27)13-16-6-3-4-8-18(16)22/h3-4,6,8-10,15H,2,5,7,11-14H2,1H3
InChIKeyIRXJKHCUNPZISR-UHFFFAOYSA-N
MW453.94 g/mol
LogP3.46
Rot. Bonds7

About ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate (PubChem CID 15993081) has the molecular formula C21H24ClNO6S and a molecular weight of 453.94 g/mol. Its IUPAC name is ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
PubChem CID15993081
Molecular FormulaC21H24ClNO6S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Nameethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3Cl)o2)C1
InChIInChI=1S/C21H24ClNO6S/c1-2-28-21(25)15-7-5-11-23(12-15)20(24)19-10-9-17(29-19)14-30(26,27)13-16-6-3-4-8-18(16)22/h3-4,6,8-10,15H,2,5,7,11-14H2,1H3
InChIKeyIRXJKHCUNPZISR-UHFFFAOYSA-N
XLogP3.46
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate
CID 81338389
ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 42753780
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 42753712
ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 42924083
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl 1-(6-chloropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 60859036
ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156760
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate (CID 15993081) is ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3Cl)o2)C1.
What is the InChIKey of ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is IRXJKHCUNPZISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO6S/c1-2-28-21(25)15-7-5-11-23(12-15)20(24)19-10-9-17(29-19)14-30(26,27)13-16-6-3-4-8-18(16)22/h3-4,6,8-10,15H,2,5,7,11-14H2,1H3.
What are the key properties of ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 453.94 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 15993081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).