2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate

C14H17N2O7S- — CID 2051856

IUPAC2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)[O-])CC2)cc1OC
InChIInChI=1S/C14H18N2O7S/c1-22-11-4-3-10(9-12(11)23-2)24(20,21)16-7-5-15(6-8-16)13(17)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)/p-1
InChIKeyBHDIHGXWPGZYIJ-UHFFFAOYSA-M
MW357.36 g/mol
LogP-1.71
Rot. Bonds4

About 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate

2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate (PubChem CID 2051856) has the molecular formula C14H17N2O7S- and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
PubChem CID2051856
Molecular FormulaC14H17N2O7S-
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)[O-])CC2)cc1OC
InChIInChI=1S/C14H18N2O7S/c1-22-11-4-3-10(9-12(11)23-2)24(20,21)16-7-5-15(6-8-16)13(17)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)/p-1
InChIKeyBHDIHGXWPGZYIJ-UHFFFAOYSA-M
XLogP-1.71
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051875
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
(5-bromothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852671
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686589
4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 9021288
4-cyclopropylidene-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
CID 121187227
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110646197

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate (CID 2051856) is 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate is COc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)[O-])CC2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate?
The InChIKey is BHDIHGXWPGZYIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N2O7S/c1-22-11-4-3-10(9-12(11)23-2)24(20,21)16-7-5-15(6-8-16)13(17)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)/p-1.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate?
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate has a molecular weight of 357.36 g/mol, XLogP of -1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 2051856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).