bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

C26H35N3O11S — CID 6446038

IUPACbis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H27N3O3S.2C4H4O4/c1-19-11-13-20(14-12-19)15-18(22)16-5-7-17(8-6-16)25(23,24)21-9-3-2-4-10-21;2*5-3(6)1-2-4(7)8/h5-8H,2-4,9-15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyORNAKVLLQJYICU-LVEZLNDCSA-N
MW597.64 g/mol
LogP0.71
Rot. Bonds9

About bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (PubChem CID 6446038) has the molecular formula C26H35N3O11S and a molecular weight of 597.64 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
PubChem CID6446038
Molecular FormulaC26H35N3O11S
Molecular Weight597.64 g/mol
Exact Mass597.20
IUPAC Namebis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H27N3O3S.2C4H4O4/c1-19-11-13-20(14-12-19)15-18(22)16-5-7-17(8-6-16)25(23,24)21-9-3-2-4-10-21;2*5-3(6)1-2-4(7)8/h5-8H,2-4,9-15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyORNAKVLLQJYICU-LVEZLNDCSA-N
XLogP0.71
TPSA210.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 6434531
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828107
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
2-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-ethylphenyl)ethanone
CID 110366810
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 110366401
2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone
CID 22333727
bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 20838508
1-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366812
(Z)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoic acid
CID 2265448
2-[benzyl(methyl)amino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824116
(4-piperidin-1-ylsulfonylphenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 113072709

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (CID 6446038) is bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is CN1CCN(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is ORNAKVLLQJYICU-LVEZLNDCSA-N. The full InChI is InChI=1S/C18H27N3O3S.2C4H4O4/c1-19-11-13-20(14-12-19)15-18(22)16-5-7-17(8-6-16)25(23,24)21-9-3-2-4-10-21;2*5-3(6)1-2-4(7)8/h5-8H,2-4,9-15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 597.64 g/mol, XLogP of 0.71, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 6446038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).