4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid

C12H24N2O4S — CID 80552508

IUPAC4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid
SMILESCCNCC1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C12H24N2O4S/c1-2-13-10-11-5-7-14(8-6-11)19(17,18)9-3-4-12(15)16/h11,13H,2-10H2,1H3,(H,15,16)
InChIKeyUWDHZDNEOABINN-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.50
Rot. Bonds8

About 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid

4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid (PubChem CID 80552508) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid
PubChem CID80552508
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid
SMILESCCNCC1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C12H24N2O4S/c1-2-13-10-11-5-7-14(8-6-11)19(17,18)9-3-4-12(15)16/h11,13H,2-10H2,1H3,(H,15,16)
InChIKeyUWDHZDNEOABINN-UHFFFAOYSA-N
XLogP0.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate
CID 80552640
N-[(1-butylsulfonylpiperidin-4-yl)methyl]ethanamine
CID 63878962
5-(4-methylpiperidin-1-yl)sulfonylpentanoic acid
CID 28704901
N-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119998792
4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid
CID 54916113
N-[(1-methylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990361
N-[(1-butylsulfonylpiperidin-4-yl)methyl]-2-methylpropan-1-amine
CID 63878575
4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid
CID 60950984
N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990642
3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 63264239
3-[4-(ethylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid
CID 60950734
4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid
CID 60940483

Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid?
The IUPAC name of 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid (CID 80552508) is 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid?
The canonical SMILES for 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid is CCNCC1CCN(S(=O)(=O)CCCC(=O)O)CC1.
What is the InChIKey of 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid?
The InChIKey is UWDHZDNEOABINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-2-13-10-11-5-7-14(8-6-11)19(17,18)9-3-4-12(15)16/h11,13H,2-10H2,1H3,(H,15,16).
What are the key properties of 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid?
4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid has a molecular weight of 292.40 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid is sourced from PubChem (CID 80552508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).