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

C16H21NO6S — CID 70446802

IUPACbut-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)C2CCCNC2)cc1.O=C(O)C=CC(=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)
InChIKeyWTEGUWQWQNYHRL-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.23
Rot. Bonds4

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

but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine (PubChem CID 70446802) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine
PubChem CID70446802
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Namebut-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)C2CCCNC2)cc1.O=C(O)C=CC(=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)
InChIKeyWTEGUWQWQNYHRL-UHFFFAOYSA-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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Related Compounds

Dibenzo(b,e)thiepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, 5,5-dioxide, fumarate (1:1)
CID 6433824
5H-Dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine, N,N-dimethyl-3-methylsulfonyl-, hydrogen maleate
CID 6434976
Benzeneethanamine, N,alpha-dimethyl-2-(phenylsulfinyl)-, (Z)-2-butenedioate (1:1)
CID 6449744
4-[4-(4-Methylsulfonylphenyl)butyl]piperidine;2,2,2-trifluoroacetic acid
CID 158150885
(E)-3-(4-piperidin-4-ylsulfonylphenyl)prop-2-enenitrile;2,2,2-trifluoroacetic acid
CID 160717976
(2E)-2-[4-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-ylidene]acetic acid
CID 178341896
(E)-3-(4-((4-methylpiperidin-1-yl)sulfonyl)phenyl)acrylic acid
CID 737346
(E)-but-2-enedioic acid;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine
CID 10294233
(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-3-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 20217794
5,6,7,7a-Tetrahydrothieno[3,2-c]pyridin-2(4H)-one 4-methylbenzenesulfonate
CID 45108320
3-[4-(4-Methylphenyl)sulfonylbutylamino]propanoic acid
CID 54185746
2-(4-Methylphenyl)sulfonyl-3-[4-(propylamino)butylamino]propanoic acid
CID 67937184

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine (CID 70446802) is but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)C2CCCNC2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is WTEGUWQWQNYHRL-UHFFFAOYSA-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).
What are the key properties of but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine?
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 but-2-enedioic acid;3-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 70446802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).