methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C22H27N3O6S — CID 78455363

IUPACmethyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)NC(=O)C1CNCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27N3O6S/c1-30-17-10-8-16(9-11-17)14-19(22(27)31-2)24-21(26)20-15-23-12-13-25(20)32(28,29)18-6-4-3-5-7-18/h3-11,19-20,23H,12-15H2,1-2H3,(H,24,26)
InChIKeyQGPZLAHODICFOR-UHFFFAOYSA-N
MW461.54 g/mol
LogP0.56
Rot. Bonds8

About methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 78455363) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID78455363
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Namemethyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)cc1)NC(=O)C1CNCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27N3O6S/c1-30-17-10-8-16(9-11-17)14-19(22(27)31-2)24-21(26)20-15-23-12-13-25(20)32(28,29)18-6-4-3-5-7-18/h3-11,19-20,23H,12-15H2,1-2H3,(H,24,26)
InChIKeyQGPZLAHODICFOR-UHFFFAOYSA-N
XLogP0.56
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164893
methyl 2-[[1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 73135225
(2R)-N-[(4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 166637066
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 163132661
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 161339036
methyl 1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylate
CID 10736622
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid;hydrochloride
CID 161339035
N-butoxy-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 18675482
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid
CID 54173961
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 78455363) is methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)C(Cc1ccc(OC)cc1)NC(=O)C1CNCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is QGPZLAHODICFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-30-17-10-8-16(9-11-17)14-19(22(27)31-2)24-21(26)20-15-23-12-13-25(20)32(28,29)18-6-4-3-5-7-18/h3-11,19-20,23H,12-15H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 461.54 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 78455363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).