methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate

C13H18N2O6S2 — CID 7161589

IUPACmethyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H18N2O6S2/c1-21-13(16)12-10-14(8-9-15(12)22(2,17)18)23(19,20)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyBQLFZPWLVFZTOT-LBPRGKRZSA-N
MW362.43 g/mol
LogP-0.51
Rot. Bonds4

About methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate

methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate (PubChem CID 7161589) has the molecular formula C13H18N2O6S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
PubChem CID7161589
Molecular FormulaC13H18N2O6S2
Molecular Weight362.43 g/mol
Exact Mass362.06
IUPAC Namemethyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H18N2O6S2/c1-21-13(16)12-10-14(8-9-15(12)22(2,17)18)23(19,20)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyBQLFZPWLVFZTOT-LBPRGKRZSA-N
XLogP-0.51
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate
CID 7161590
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (2R)-1-(benzenesulfonyl)-4-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 163144259
methyl 4-(benzenesulfonyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783646
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601
1,4-bis(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-2-carboxamide
CID 2864807
1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 3105136
methyl (2R,6R)-4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylate
CID 175949061
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 6548678
(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 1106368
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate (CID 7161589) is methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate is COC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(C)(=O)=O.
What is the InChIKey of methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate?
The InChIKey is BQLFZPWLVFZTOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O6S2/c1-21-13(16)12-10-14(8-9-15(12)22(2,17)18)23(19,20)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate?
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of -0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate is sourced from PubChem (CID 7161589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).