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

C21H25N3O5S — CID 55356323

IUPAC[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
SMILESCc1cccc(CN2CCN(C(=O)COC(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C21H25N3O5S/c1-16-3-2-4-17(13-16)14-23-9-11-24(12-10-23)20(25)15-29-21(26)18-5-7-19(8-6-18)30(22,27)28/h2-8,13H,9-12,14-15H2,1H3,(H2,22,27,28)
InChIKeyOWLBBRFXBMMHJP-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.14
Rot. Bonds6

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

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate (PubChem CID 55356323) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
PubChem CID55356323
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
SMILESCc1cccc(CN2CCN(C(=O)COC(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C21H25N3O5S/c1-16-3-2-4-17(13-16)14-23-9-11-24(12-10-23)20(25)15-29-21(26)18-5-7-19(8-6-18)30(22,27)28/h2-8,13H,9-12,14-15H2,1H3,(H2,22,27,28)
InChIKeyOWLBBRFXBMMHJP-UHFFFAOYSA-N
XLogP1.14
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide
CID 55528813
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 55385629
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55478949
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55356059
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374658
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119832324
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 55578358
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 27999707
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 55356239
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 18158083
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate?
The IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate (CID 55356323) is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate.
What is the SMILES notation for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate?
The canonical SMILES for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate is Cc1cccc(CN2CCN(C(=O)COC(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1.
What is the InChIKey of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate?
The InChIKey is OWLBBRFXBMMHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-16-3-2-4-17(13-16)14-23-9-11-24(12-10-23)20(25)15-29-21(26)18-5-7-19(8-6-18)30(22,27)28/h2-8,13H,9-12,14-15H2,1H3,(H2,22,27,28).
What are the key properties of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate?
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate has a molecular weight of 431.51 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate is sourced from PubChem (CID 55356323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).