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

C20H24N2O8S2 — CID 55961526

IUPACethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3S(=O)(=O)CC)CC2)o1
InChIInChI=1S/C20H24N2O8S2/c1-3-29-20(24)16-9-10-18(30-16)32(27,28)22-13-11-21(12-14-22)19(23)15-7-5-6-8-17(15)31(25,26)4-2/h5-10H,3-4,11-14H2,1-2H3
InChIKeyNGCJYGWOMXXFGP-UHFFFAOYSA-N
MW484.55 g/mol
LogP1.40
Rot. Bonds7

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

ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55961526) has the molecular formula C20H24N2O8S2 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55961526
Molecular FormulaC20H24N2O8S2
Molecular Weight484.55 g/mol
Exact Mass484.10
IUPAC Nameethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3S(=O)(=O)CC)CC2)o1
InChIInChI=1S/C20H24N2O8S2/c1-3-29-20(24)16-9-10-18(30-16)32(27,28)22-13-11-21(12-14-22)19(23)15-7-5-6-8-17(15)31(25,26)4-2/h5-10H,3-4,11-14H2,1-2H3
InChIKeyNGCJYGWOMXXFGP-UHFFFAOYSA-N
XLogP1.40
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55692469
ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 46464437
ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55692395
ethyl 5-[4-(9H-fluoren-9-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851016
ethyl 5-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55691787
ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55965966
ethyl 5-[4-[2-[(2R)-oxolan-2-yl]acetyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 51949011
ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 43076440
ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55961655
ethyl 5-(4-quinazolin-4-ylpiperazin-1-yl)sulfonylfuran-2-carboxylate
CID 47053917
ethyl 5-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 60508490
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 55961526) is ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3S(=O)(=O)CC)CC2)o1.
What is the InChIKey of ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is NGCJYGWOMXXFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O8S2/c1-3-29-20(24)16-9-10-18(30-16)32(27,28)22-13-11-21(12-14-22)19(23)15-7-5-6-8-17(15)31(25,26)4-2/h5-10H,3-4,11-14H2,1-2H3.
What are the key properties of ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55961526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).