(E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine

C19H27NO6S — CID 10294233

IUPAC(E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine
SMILESCCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H23NO2S.C4H4O4/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18;5-3(6)1-2-4(7)8/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1
InChIKeyOQDFPMZVYUBELC-WZGZYPNHSA-N
MW397.49 g/mol
LogP2.39
Rot. Bonds6

About (E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine

(E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine (PubChem CID 10294233) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine
PubChem CID10294233
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name(E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine
SMILESCCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H23NO2S.C4H4O4/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18;5-3(6)1-2-4(7)8/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1
InChIKeyOQDFPMZVYUBELC-WZGZYPNHSA-N
XLogP2.39
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-((4-benzylpiperidin-1-yl)sulfonyl)-4-methylphenyl)acrylic acid
CID 1543495
Piperidine, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-methyl-, maleate (1:1)
CID 6444760
Benzeneethanamine, 2-(phenylthio)-N,N,alpha-trimethyl-, (Z)-2-butene dioate (1:1)
CID 6449742
(Z)-but-2-enedioic acid;(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 70574226
2-[3-(3-Fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid
CID 70155882
(E)-3-(4-((4-methylpiperidin-1-yl)sulfonyl)phenyl)acrylic acid
CID 737346
(E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-(thian-2-yl)propan-1-amine
CID 18357407
4-(3-Methylsulfonylphenyl)piperidine-1-carboxylic acid
CID 22397842
(E)-3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoic acid
CID 61529237
(2E)-2-[(3-piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid
CID 66872846
2-[(3-Piperidin-1-ylsulfonylphenyl)methylidene]butanoic acid
CID 66872847
3-(3-Piperidin-1-ylsulfonylphenyl)prop-2-enoic acid
CID 66872926

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine (CID 10294233) is (E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine is CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine?
The InChIKey is OQDFPMZVYUBELC-WZGZYPNHSA-N. The full InChI is InChI=1S/C15H23NO2S.C4H4O4/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18;5-3(6)1-2-4(7)8/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine?
(E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine has a molecular weight of 397.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine is sourced from PubChem (CID 10294233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).