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

C10H16N2O5S — CID 54875601

IUPAC(E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)NC1CCCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C10H16N2O5S/c1-18(16,17)11-8-3-2-6-12(7-8)9(13)4-5-10(14)15/h4-5,8,11H,2-3,6-7H2,1H3,(H,14,15)/b5-4+
InChIKeyMPPPGTZFPSWWPE-SNAWJCMRSA-N
MW276.31 g/mol
LogP-0.83
Rot. Bonds4

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

(E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 54875601) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is (E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID54875601
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Name(E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)NC1CCCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C10H16N2O5S/c1-18(16,17)11-8-3-2-6-12(7-8)9(13)4-5-10(14)15/h4-5,8,11H,2-3,6-7H2,1H3,(H,14,15)/b5-4+
InChIKeyMPPPGTZFPSWWPE-SNAWJCMRSA-N
XLogP-0.83
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-0.83
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 (E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 54875601) is (E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid is CS(=O)(=O)NC1CCCN(C(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is MPPPGTZFPSWWPE-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H16N2O5S/c1-18(16,17)11-8-3-2-6-12(7-8)9(13)4-5-10(14)15/h4-5,8,11H,2-3,6-7H2,1H3,(H,14,15)/b5-4+.
What are the key properties of (E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 276.31 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).