methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate

C19H22N2O4S — CID 51263564

IUPACmethyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C19H22N2O4S/c1-15-6-5-7-16(14-15)20-10-12-21(13-11-20)26(23,24)18-9-4-3-8-17(18)19(22)25-2/h3-9,14H,10-13H2,1-2H3
InChIKeyHNBYFSJHASQLBU-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate

methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 51263564) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID51263564
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C19H22N2O4S/c1-15-6-5-7-16(14-15)20-10-12-21(13-11-20)26(23,24)18-9-4-3-8-17(18)19(22)25-2/h3-9,14H,10-13H2,1-2H3
InChIKeyHNBYFSJHASQLBU-UHFFFAOYSA-N
XLogP2.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
1-(2,3-dichlorophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 27305897
methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078432
1-(2-chloro-4-methylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 32680669
methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate
CID 50928521
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504
2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol
CID 3598660
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
1-(3-methoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077373
3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076897
methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069031
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 112823078

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate (CID 51263564) is methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is HNBYFSJHASQLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-15-6-5-7-16(14-15)20-10-12-21(13-11-20)26(23,24)18-9-4-3-8-17(18)19(22)25-2/h3-9,14H,10-13H2,1-2H3.
What are the key properties of methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate?
methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 374.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 51263564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).