methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate

C19H23N3O6S2 — CID 55539991

IUPACmethyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H23N3O6S2/c1-14-3-5-15(6-4-14)30(26,27)22-11-9-21(10-12-22)18-8-7-16(29(20,24)25)13-17(18)19(23)28-2/h3-8,13H,9-12H2,1-2H3,(H2,20,24,25)
InChIKeyZQEGKPLIKGCGKH-UHFFFAOYSA-N
MW453.54 g/mol
LogP0.94
Rot. Bonds5

About methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate

methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate (PubChem CID 55539991) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
PubChem CID55539991
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Namemethyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H23N3O6S2/c1-14-3-5-15(6-4-14)30(26,27)22-11-9-21(10-12-22)18-8-7-16(29(20,24)25)13-17(18)19(23)28-2/h3-8,13H,9-12H2,1-2H3,(H2,20,24,25)
InChIKeyZQEGKPLIKGCGKH-UHFFFAOYSA-N
XLogP0.94
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539415
methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55540068
methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539490
methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
CID 55534420
methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate
CID 55533626
methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
CID 56821954
methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate
CID 55544412
methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate
CID 55534293
methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate
CID 36514027
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate (CID 55539991) is methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
The InChIKey is ZQEGKPLIKGCGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-14-3-5-15(6-4-14)30(26,27)22-11-9-21(10-12-22)18-8-7-16(29(20,24)25)13-17(18)19(23)28-2/h3-8,13H,9-12H2,1-2H3,(H2,20,24,25).
What are the key properties of methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate?
methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate has a molecular weight of 453.54 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate is sourced from PubChem (CID 55539991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).