methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate

C14H19N3O5S — CID 7161590

IUPACmethyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1S(C)(=O)=O
InChIInChI=1S/C14H19N3O5S/c1-22-13(18)12-10-16(8-9-17(12)23(2,20)21)14(19)15-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,19)/t12-/m0/s1
InChIKeyCYUCRHVDJYXVFL-LBPRGKRZSA-N
MW341.39 g/mol
LogP0.34
Rot. Bonds3

About methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate

methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate (PubChem CID 7161590) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate
PubChem CID7161590
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Namemethyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1S(C)(=O)=O
InChIInChI=1S/C14H19N3O5S/c1-22-13(18)12-10-16(8-9-17(12)23(2,20)21)14(19)15-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,19)/t12-/m0/s1
InChIKeyCYUCRHVDJYXVFL-LBPRGKRZSA-N
XLogP0.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589
methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate
CID 78455003
methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161585
methyl 1-(2-methoxybenzoyl)-4-(phenylcarbamoyl)piperazine-2-carboxylate
CID 44783626
methyl (2R)-1-(benzenesulfonyl)-4-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 163144259
7-methylsulfonyl-N-phenyl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 3235269
(3R)-3-anilino-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 95239711
4-(2-methoxyethylsulfonyl)-N-phenylpiperazine-1-carboxamide
CID 110346706
4-(4-cyanophenyl)sulfonyl-3-methyl-N-phenylpiperazine-1-carboxamide
CID 75251376
4-(4-methoxyphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 110637834
methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate
CID 163039377
cis-[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 27213504

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate?
The IUPAC name of methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate (CID 7161590) is methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1S(C)(=O)=O.
What is the InChIKey of methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate?
The InChIKey is CYUCRHVDJYXVFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-22-13(18)12-10-16(8-9-17(12)23(2,20)21)14(19)15-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate?
methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate is sourced from PubChem (CID 7161590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).