ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate

C19H22N2O6S2 — CID 40836445

IUPACethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22N2O6S2/c1-2-27-19(22)18-15-20(28(23,24)16-9-5-3-6-10-16)13-14-21(18)29(25,26)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-/m1/s1
InChIKeyDYKJERXKDLJEJY-GOSISDBHSA-N
MW438.53 g/mol
LogP1.31
Rot. Bonds6

About ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate

ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate (PubChem CID 40836445) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
PubChem CID40836445
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Nameethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22N2O6S2/c1-2-27-19(22)18-15-20(28(23,24)16-9-5-3-6-10-16)13-14-21(18)29(25,26)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-/m1/s1
InChIKeyDYKJERXKDLJEJY-GOSISDBHSA-N
XLogP1.31
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate
CID 2898676
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 3105136
(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 1106368
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 6548678
(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
CID 124558467
1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide
CID 4994357
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
(2R)-1,4-bis(benzenesulfonyl)-N-(2-carbamoylphenyl)piperazine-2-carboxamide
CID 126033759
methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164893

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate?
The IUPAC name of ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate (CID 40836445) is ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate is CCOC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate?
The InChIKey is DYKJERXKDLJEJY-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-2-27-19(22)18-15-20(28(23,24)16-9-5-3-6-10-16)13-14-21(18)29(25,26)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-/m1/s1.
What are the key properties of ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate?
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate is sourced from PubChem (CID 40836445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).