2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid

C10H20N2O5S — CID 63290308

IUPAC2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
SMILESCOCCCS(=O)(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C10H20N2O5S/c1-17-7-2-8-18(15,16)12-5-3-11(4-6-12)9-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyWWTLCIVDPOTFON-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.95
Rot. Bonds7

About 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid

2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid (PubChem CID 63290308) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
PubChem CID63290308
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
SMILESCOCCCS(=O)(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C10H20N2O5S/c1-17-7-2-8-18(15,16)12-5-3-11(4-6-12)9-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyWWTLCIVDPOTFON-UHFFFAOYSA-N
XLogP-0.95
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62823770
2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid
CID 63245132
2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 63245046
3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 63289792
1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705193
1-(3-methoxypropylsulfonyl)piperazine;hydrochloride
CID 71756651
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide
CID 63342038
4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butan-1-amine
CID 55010068
2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperazin-1-yl]acetic acid
CID 104564764
2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90886776
ethyl 1-(3-methoxypropylsulfonyl)piperidine-4-carboxylate
CID 55173077
4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid
CID 60950984

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid (CID 63290308) is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid is COCCCS(=O)(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid?
The InChIKey is WWTLCIVDPOTFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-17-7-2-8-18(15,16)12-5-3-11(4-6-12)9-10(13)14/h2-9H2,1H3,(H,13,14).
What are the key properties of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid?
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid has a molecular weight of 280.35 g/mol, XLogP of -0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 63290308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).