(Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine

C16H21NO6S — CID 70446796

IUPAC(Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)C2CCCNC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H17NO2S.C4H4O4/c1-10-4-6-11(7-5-10)16(14,15)12-3-2-8-13-9-12;5-3(6)1-2-4(7)8/h4-7,12-13H,2-3,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWTEGUWQWQNYHRL-BTJKTKAUSA-N
MW355.41 g/mol
LogP1.23
Rot. Bonds4

About (Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine

(Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine (PubChem CID 70446796) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine
PubChem CID70446796
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name(Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)C2CCCNC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H17NO2S.C4H4O4/c1-10-4-6-11(7-5-10)16(14,15)12-3-2-8-13-9-12;5-3(6)1-2-4(7)8/h4-7,12-13H,2-3,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWTEGUWQWQNYHRL-BTJKTKAUSA-N
XLogP1.23
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of (Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine (CID 70446796) is (Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)C2CCCNC2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is WTEGUWQWQNYHRL-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H17NO2S.C4H4O4/c1-10-4-6-11(7-5-10)16(14,15)12-3-2-8-13-9-12;5-3(6)1-2-4(7)8/h4-7,12-13H,2-3,8-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine?
(Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 355.41 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 70446796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).