(E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid

C10H18N2O4S — CID 103239397

IUPAC(E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
SMILESCS(=O)(=O)N1CCC(NC/C=C/C(=O)O)CC1
InChIInChI=1S/C10H18N2O4S/c1-17(15,16)12-7-4-9(5-8-12)11-6-2-3-10(13)14/h2-3,9,11H,4-8H2,1H3,(H,13,14)/b3-2+
InChIKeyQPMIBXTZGWXEMC-NSCUHMNNSA-N
MW262.33 g/mol
LogP-0.36
Rot. Bonds5

About (E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid

(E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid (PubChem CID 103239397) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is (E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
PubChem CID103239397
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name(E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
SMILESCS(=O)(=O)N1CCC(NC/C=C/C(=O)O)CC1
InChIInChI=1S/C10H18N2O4S/c1-17(15,16)12-7-4-9(5-8-12)11-6-2-3-10(13)14/h2-3,9,11H,4-8H2,1H3,(H,13,14)/b3-2+
InChIKeyQPMIBXTZGWXEMC-NSCUHMNNSA-N
XLogP-0.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.36
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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Related Compounds

(E)-but-2-enedioic acid;2-[(1-propan-2-ylpiperidin-4-yl)sulfamoyl]acetamide
CID 68822209
2-amino-N-(1-propan-2-ylpiperidin-4-yl)ethanesulfonamide;but-2-enedioic acid
CID 68822216
(E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 43628784
(E)-4-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 54867623
(E)-4-[4-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 54874670
(E)-4-[3-(methanesulfonamido)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 54875601
(E)-4-[4-(ethylsulfonylamino)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 54875893
(E)-4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
CID 60940484
(E)-4-[2-[2-(methanesulfonamido)ethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 60948606
(E)-4-[2-(methanesulfonamidomethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 60949150
(E)-4-[ethyl(piperidin-4-yl)amino]but-2-enoic acid
CID 62344133
4-[Methyl(piperidin-4-yl)amino]but-2-enoic acid
CID 76941089

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid (CID 103239397) is (E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid is CS(=O)(=O)N1CCC(NC/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
The InChIKey is QPMIBXTZGWXEMC-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-17(15,16)12-7-4-9(5-8-12)11-6-2-3-10(13)14/h2-3,9,11H,4-8H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid?
(E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid has a molecular weight of 262.33 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103239397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).