4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H20N2O5S — CID 76992556

IUPAC4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C12H20N2O5S/c1-8(9(2)12(16)17)11(15)14-6-4-10(5-7-14)13-20(3,18)19/h10,13H,4-7H2,1-3H3,(H,16,17)
InChIKeyWOBMKJHJTRWJSS-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.05
Rot. Bonds4

About 4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992556) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992556
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C12H20N2O5S/c1-8(9(2)12(16)17)11(15)14-6-4-10(5-7-14)13-20(3,18)19/h10,13H,4-7H2,1-3H3,(H,16,17)
InChIKeyWOBMKJHJTRWJSS-UHFFFAOYSA-N
XLogP-0.05
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992556) is 4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCC(NS(C)(=O)=O)CC1.
What is the InChIKey of 4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is WOBMKJHJTRWJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-8(9(2)12(16)17)11(15)14-6-4-10(5-7-14)13-20(3,18)19/h10,13H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 304.37 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methanesulfonamido)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).