methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate

C27H32N4O7S2 — CID 86675020

IUPACmethyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2ccnc(-c3ccccc3)c2)cc1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H32N4O7S2/c1-37-27(32)26(30-14-16-31(17-15-30)39(2,33)34)19-29-40(35,36)24-10-8-23(9-11-24)38-20-21-12-13-28-25(18-21)22-6-4-3-5-7-22/h3-13,18,26,29H,14-17,19-20H2,1-2H3/t26-/m0/s1
InChIKeyFTEVEPTZSPSMPZ-SANMLTNESA-N
MW588.71 g/mol
LogP1.72
Rot. Bonds11

About methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate

methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate (PubChem CID 86675020) has the molecular formula C27H32N4O7S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate
PubChem CID86675020
Molecular FormulaC27H32N4O7S2
Molecular Weight588.71 g/mol
Exact Mass588.17
IUPAC Namemethyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2ccnc(-c3ccccc3)c2)cc1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H32N4O7S2/c1-37-27(32)26(30-14-16-31(17-15-30)39(2,33)34)19-29-40(35,36)24-10-8-23(9-11-24)38-20-21-12-13-28-25(18-21)22-6-4-3-5-7-22/h3-13,18,26,29H,14-17,19-20H2,1-2H3/t26-/m0/s1
InChIKeyFTEVEPTZSPSMPZ-SANMLTNESA-N
XLogP1.72
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[(4-phenylmethoxyphenyl)sulfonylmethylamino]propanoate
CID 140602784
methyl (2S)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 86675012
methyl 3-[[4-(naphthalen-2-ylmethoxy)phenyl]sulfonylamino]-2-piperidin-1-ylpropanoate
CID 67494924
3-[(4-hydroxyphenyl)sulfonylamino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 66870713
methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate
CID 86715688
benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 71115316
(2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]methoxy]phenyl]sulfonylamino]propanoic acid
CID 71115422
methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 77218975
4-[3-[(4-hydroxyphenyl)sulfonylamino]-1-methoxy-1-oxopropan-2-yl]piperazine-1-carboxylic acid
CID 66870567
N-hydroxy-3-[[4-(naphthalen-2-ylmethoxy)phenyl]sulfonylamino]-2-piperidin-1-ylpropanamide
CID 75306105
3-[[4-[[(2S)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenoxy]methyl]-2-methylindole-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 157335560
methyl 3-[(4-hydroxyphenyl)sulfonylamino]-2-morpholin-4-ylpropanoate
CID 67494614

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate (CID 86675020) is methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate is COC(=O)[C@H](CNS(=O)(=O)c1ccc(OCc2ccnc(-c3ccccc3)c2)cc1)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate?
The InChIKey is FTEVEPTZSPSMPZ-SANMLTNESA-N. The full InChI is InChI=1S/C27H32N4O7S2/c1-37-27(32)26(30-14-16-31(17-15-30)39(2,33)34)19-29-40(35,36)24-10-8-23(9-11-24)38-20-21-12-13-28-25(18-21)22-6-4-3-5-7-22/h3-13,18,26,29H,14-17,19-20H2,1-2H3/t26-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate?
methyl (2S)-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate has a molecular weight of 588.71 g/mol, XLogP of 1.72, 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-[(2-phenyl-4-pyridinyl)methoxy]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 86675020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).