bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane

C28H39N3O10S — CID 50896346

IUPACbis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)N2CC3CC2CN3CCCN2CCCCC2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H31N3O2S.2C4H4O4/c1-17-6-8-20(9-7-17)26(24,25)23-16-18-14-19(23)15-22(18)13-5-12-21-10-3-2-4-11-21;2*5-3(6)1-2-4(7)8/h6-9,18-19H,2-5,10-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyWZZRWBQYZWYUOL-SPIKMXEPSA-N
MW609.70 g/mol
LogP1.74
Rot. Bonds10

About bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane

bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 50896346) has the molecular formula C28H39N3O10S and a molecular weight of 609.70 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID50896346
Molecular FormulaC28H39N3O10S
Molecular Weight609.70 g/mol
Exact Mass609.24
IUPAC Namebis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)N2CC3CC2CN3CCCN2CCCCC2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H31N3O2S.2C4H4O4/c1-17-6-8-20(9-7-17)26(24,25)23-16-18-14-19(23)15-22(18)13-5-12-21-10-3-2-4-11-21;2*5-3(6)1-2-4(7)8/h6-9,18-19H,2-5,10-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyWZZRWBQYZWYUOL-SPIKMXEPSA-N
XLogP1.74
TPSA193.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.70
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine
CID 24787188
(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 124626205
1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
CID 134070265
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
1-[(2R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]-2-piperidin-1-ylethanone
CID 124805816
ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate
CID 11290674
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 50767882
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane (CID 50896346) is bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane is Cc1ccc(S(=O)(=O)N2CC3CC2CN3CCCN2CCCCC2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is WZZRWBQYZWYUOL-SPIKMXEPSA-N. The full InChI is InChI=1S/C20H31N3O2S.2C4H4O4/c1-17-6-8-20(9-7-17)26(24,25)23-16-18-14-19(23)15-22(18)13-5-12-21-10-3-2-4-11-21;2*5-3(6)1-2-4(7)8/h6-9,18-19H,2-5,10-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 609.70 g/mol, XLogP of 1.74, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-(4-methylphenyl)sulfonyl-5-(3-piperidin-1-ylpropyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 50896346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).