ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate

C18H27N3O8S2 — CID 55961655

IUPACethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(S(C)(=O)=O)C3)CC2)o1
InChIInChI=1S/C18H27N3O8S2/c1-3-28-18(23)15-6-7-16(29-15)31(26,27)20-11-9-19(10-12-20)17(22)14-5-4-8-21(13-14)30(2,24)25/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeyLKRJBQRUAWVPSI-UHFFFAOYSA-N
MW477.56 g/mol
LogP-0.04
Rot. Bonds6

About ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55961655) has the molecular formula C18H27N3O8S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55961655
Molecular FormulaC18H27N3O8S2
Molecular Weight477.56 g/mol
Exact Mass477.12
IUPAC Nameethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(S(C)(=O)=O)C3)CC2)o1
InChIInChI=1S/C18H27N3O8S2/c1-3-28-18(23)15-6-7-16(29-15)31(26,27)20-11-9-19(10-12-20)17(22)14-5-4-8-21(13-14)30(2,24)25/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeyLKRJBQRUAWVPSI-UHFFFAOYSA-N
XLogP-0.04
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55692395
ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 119984436
ethyl 5-[4-[2-[(2R)-oxolan-2-yl]acetyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 51949011
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 51931000
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
ethyl 5-[4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650324
ethyl 5-[4-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851148
(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 55555598
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55556370
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
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 55961655) is ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN(S(C)(=O)=O)C3)CC2)o1.
What is the InChIKey of ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is LKRJBQRUAWVPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O8S2/c1-3-28-18(23)15-6-7-16(29-15)31(26,27)20-11-9-19(10-12-20)17(22)14-5-4-8-21(13-14)30(2,24)25/h6-7,14H,3-5,8-13H2,1-2H3.
What are the key properties of ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 477.56 g/mol, XLogP of -0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55961655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).