3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate

C20H21N2O6S- — CID 2052004

IUPAC3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2cccc(C(=O)[O-])c2)CC1
InChIInChI=1S/C20H22N2O6S/c1-14-6-7-17(28-2)18(12-14)29(26,27)22-10-8-21(9-11-22)19(23)15-4-3-5-16(13-15)20(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)/p-1
InChIKeyLAPFIXNGSKKAMH-UHFFFAOYSA-M
MW417.46 g/mol
LogP0.51
Rot. Bonds5

About 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate

3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate (PubChem CID 2052004) has the molecular formula C20H21N2O6S- and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Name3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate
PubChem CID2052004
Molecular FormulaC20H21N2O6S-
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2cccc(C(=O)[O-])c2)CC1
InChIInChI=1S/C20H22N2O6S/c1-14-6-7-17(28-2)18(12-14)29(26,27)22-10-8-21(9-11-22)19(23)15-4-3-5-16(13-15)20(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)/p-1
InChIKeyLAPFIXNGSKKAMH-UHFFFAOYSA-M
XLogP0.51
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 8799910
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 24533466
(3-chlorophenyl)-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 108567986
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 100688213
cyclohexyl-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347019
[4-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23964874
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
ethyl N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]carbamate
CID 26283493
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methanone
CID 18892270
3-[(2-methoxy-5-methylphenyl)sulfonylamino]benzoate
CID 8512318

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate?
The IUPAC name of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate (CID 2052004) is 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate.
What is the SMILES notation for 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate?
The canonical SMILES for 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate is COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2cccc(C(=O)[O-])c2)CC1.
What is the InChIKey of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate?
The InChIKey is LAPFIXNGSKKAMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O6S/c1-14-6-7-17(28-2)18(12-14)29(26,27)22-10-8-21(9-11-22)19(23)15-4-3-5-16(13-15)20(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate?
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate has a molecular weight of 417.46 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate is sourced from PubChem (CID 2052004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).