2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid

C13H22N2O4S — CID 65443743

IUPAC2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCN1CCN(C(=O)CS(=O)CC2(CC(=O)O)CC2)CC1
InChIInChI=1S/C13H22N2O4S/c1-14-4-6-15(7-5-14)11(16)9-20(19)10-13(2-3-13)8-12(17)18/h2-10H2,1H3,(H,17,18)
InChIKeyQJLZZPQEMHKHDF-UHFFFAOYSA-N
MW302.40 g/mol
LogP-0.24
Rot. Bonds6

About 2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 65443743) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
PubChem CID65443743
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
SMILESCN1CCN(C(=O)CS(=O)CC2(CC(=O)O)CC2)CC1
InChIInChI=1S/C13H22N2O4S/c1-14-4-6-15(7-5-14)11(16)9-20(19)10-13(2-3-13)8-12(17)18/h2-10H2,1H3,(H,17,18)
InChIKeyQJLZZPQEMHKHDF-UHFFFAOYSA-N
XLogP-0.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid
CID 43235035
2-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]acetic acid
CID 65498651
1-(4-methylpiperazin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
CID 107019465
2-[1-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
CID 65442354
2-[1-(pentylsulfinylmethyl)cyclopropyl]acetic acid
CID 65442352
2-[1-[(1-methylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 65442942
2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 107052001
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 39036127
2-[1-(aminomethyl)cyclobutyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 81167943
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
2-(1-aminocyclohexyl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 64685550
2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid
CID 65444144

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid (CID 65443743) is 2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid is CN1CCN(C(=O)CS(=O)CC2(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is QJLZZPQEMHKHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-14-4-6-15(7-5-14)11(16)9-20(19)10-13(2-3-13)8-12(17)18/h2-10H2,1H3,(H,17,18).
What are the key properties of 2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 302.40 g/mol, XLogP of -0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).