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

C13H22N2O5S — CID 76992611

IUPAC4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)NC1CCN(C(=O)C(C)=C(C)C(=O)O)CC1
InChIInChI=1S/C13H22N2O5S/c1-4-21(19,20)14-11-5-7-15(8-6-11)12(16)9(2)10(3)13(17)18/h11,14H,4-8H2,1-3H3,(H,17,18)
InChIKeySMFBOLPVNHKJHD-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.34
Rot. Bonds5

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

4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992611) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992611
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)NC1CCN(C(=O)C(C)=C(C)C(=O)O)CC1
InChIInChI=1S/C13H22N2O5S/c1-4-21(19,20)14-11-5-7-15(8-6-11)12(16)9(2)10(3)13(17)18/h11,14H,4-8H2,1-3H3,(H,17,18)
InChIKeySMFBOLPVNHKJHD-UHFFFAOYSA-N
XLogP0.34
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-oxopentanoyl)piperidin-4-yl]ethanesulfonamide
CID 65415873
methyl 4-(ethylsulfonylamino)piperidine-1-carboxylate
CID 47351547
N-(1-prop-2-enoylpiperidin-4-yl)ethanesulfonamide
CID 60949730
N-[1-(2-bromopropanoyl)piperidin-4-yl]ethanesulfonamide
CID 107904557
N-[1-(2-ethylbutanoyl)piperidin-4-yl]ethanesulfonamide
CID 110820083
N-[1-(2-chloropropanoyl)piperidin-4-yl]ethanesulfonamide
CID 54875918
methyl 4-[4-(ethylsulfonylamino)piperidin-1-yl]-4-oxobutanoate
CID 110819833
N-[1-[2-(2,2,2-trifluoroethylamino)acetyl]piperidin-4-yl]ethanesulfonamide
CID 78958031
2-hydroxyethyl 4-(ethylsulfonylamino)piperidine-1-carboxylate
CID 79345168
4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993190
N-[1-[2-(azetidin-3-yl)acetyl]piperidin-4-yl]ethanesulfonamide
CID 64610162
N-[1-(4-aminobenzoyl)piperidin-4-yl]ethanesulfonamide
CID 60962899

Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992611) is 4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is CCS(=O)(=O)NC1CCN(C(=O)C(C)=C(C)C(=O)O)CC1.
What is the InChIKey of 4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is SMFBOLPVNHKJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-4-21(19,20)14-11-5-7-15(8-6-11)12(16)9(2)10(3)13(17)18/h11,14H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 318.40 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylsulfonylamino)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).