2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate

C20H21N2O7S- — CID 2051902

IUPAC2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)[O-])CC2)c(OC)c1
InChIInChI=1S/C20H22N2O7S/c1-28-14-7-8-18(17(13-14)29-2)30(26,27)22-11-9-21(10-12-22)19(23)15-5-3-4-6-16(15)20(24)25/h3-8,13H,9-12H2,1-2H3,(H,24,25)/p-1
InChIKeyRASVSZMPNLUVKM-UHFFFAOYSA-M
MW433.46 g/mol
LogP0.21
Rot. Bonds6

About 2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate

2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate (PubChem CID 2051902) has the molecular formula C20H21N2O7S- and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Name2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
PubChem CID2051902
Molecular FormulaC20H21N2O7S-
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)[O-])CC2)c(OC)c1
InChIInChI=1S/C20H22N2O7S/c1-28-14-7-8-18(17(13-14)29-2)30(26,27)22-11-9-21(10-12-22)19(23)15-5-3-4-6-16(15)20(24)25/h3-8,13H,9-12H2,1-2H3,(H,24,25)/p-1
InChIKeyRASVSZMPNLUVKM-UHFFFAOYSA-M
XLogP0.21
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051875
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 41499008
1-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817974
[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 110364631
ethyl 4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 91669968
1-(2,4-dimethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684107
[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 110328604
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 26419260
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 18118416
(2,4-dimethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9496437
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 71797913
1-cyclopropyl-4-(2,4-dimethoxyphenyl)sulfonylpiperazine
CID 110708580

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate?
The IUPAC name of 2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate (CID 2051902) is 2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate.
What is the SMILES notation for 2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate?
The canonical SMILES for 2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)[O-])CC2)c(OC)c1.
What is the InChIKey of 2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate?
The InChIKey is RASVSZMPNLUVKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O7S/c1-28-14-7-8-18(17(13-14)29-2)30(26,27)22-11-9-21(10-12-22)19(23)15-5-3-4-6-16(15)20(24)25/h3-8,13H,9-12H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate?
2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate has a molecular weight of 433.46 g/mol, XLogP of 0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate is sourced from PubChem (CID 2051902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).