methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate

C23H31N3O7S2 — CID 140602784

IUPACmethyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate
SMILESCOC(=O)[C@H](CNCS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C23H31N3O7S2/c1-32-23(27)22(25-12-14-26(15-13-25)34(2,28)29)16-24-18-35(30,31)21-10-8-20(9-11-21)33-17-19-6-4-3-5-7-19/h3-11,22,24H,12-18H2,1-2H3/t22-/m0/s1
InChIKeyGLHSJBISNJPNBH-QFIPXVFZSA-N
MW525.65 g/mol
LogP0.71
Rot. Bonds11

About methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate

methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate (PubChem CID 140602784) has the molecular formula C23H31N3O7S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate
PubChem CID140602784
Molecular FormulaC23H31N3O7S2
Molecular Weight525.65 g/mol
Exact Mass525.16
IUPAC Namemethyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate
SMILESCOC(=O)[C@H](CNCS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C23H31N3O7S2/c1-32-23(27)22(25-12-14-26(15-13-25)34(2,28)29)16-24-18-35(30,31)21-10-8-20(9-11-21)33-17-19-6-4-3-5-7-19/h3-11,22,24H,12-18H2,1-2H3/t22-/m0/s1
InChIKeyGLHSJBISNJPNBH-QFIPXVFZSA-N
XLogP0.71
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate
CID 86675020
methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 77218975
methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 86675012
(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 67056980
methyl 3-[[4-(naphthalen-2-ylmethoxy)phenyl]sulfonylamino]-2-piperidin-1-ylpropanoate
CID 67494924
methyl 3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68817321
1-methylsulfonyl-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 1082619
2-(4-methylsulfonylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42653902
benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 71115316
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
3-[[4-[[3-methoxy-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfonylamino]phenoxy]methyl]-2-methylindole-1-carboxylic acid
CID 174645675
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate?
The IUPAC name of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate (CID 140602784) is methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate?
The canonical SMILES for methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate is COC(=O)[C@H](CNCS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate?
The InChIKey is GLHSJBISNJPNBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31N3O7S2/c1-32-23(27)22(25-12-14-26(15-13-25)34(2,28)29)16-24-18-35(30,31)21-10-8-20(9-11-21)33-17-19-6-4-3-5-7-19/h3-11,22,24H,12-18H2,1-2H3/t22-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate?
methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate has a molecular weight of 525.65 g/mol, XLogP of 0.71, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate is sourced from PubChem (CID 140602784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).