[3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate

C21H23N3O6S — CID 108533205

IUPAC[3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C21H23N3O6S/c1-15(25)30-19-5-3-4-17(14-19)21(27)24-12-10-23(11-13-24)20(26)16-6-8-18(9-7-16)22-31(2,28)29/h3-9,14,22H,10-13H2,1-2H3
InChIKeyMVNGVPLLPOCHRE-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.58
Rot. Bonds5

About [3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate

[3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108533205) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate
PubChem CID108533205
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C21H23N3O6S/c1-15(25)30-19-5-3-4-17(14-19)21(27)24-12-10-23(11-13-24)20(26)16-6-8-18(9-7-16)22-31(2,28)29/h3-9,14,22H,10-13H2,1-2H3
InChIKeyMVNGVPLLPOCHRE-UHFFFAOYSA-N
XLogP1.58
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927824
[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533189
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108926732
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
N-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methanesulfonamide
CID 7029961
N-[4-[4-(4-tert-butylbenzoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108535301
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2972888
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate (CID 108533205) is [3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)c1.
What is the InChIKey of [3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is MVNGVPLLPOCHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-15(25)30-19-5-3-4-17(14-19)21(27)24-12-10-23(11-13-24)20(26)16-6-8-18(9-7-16)22-31(2,28)29/h3-9,14,22H,10-13H2,1-2H3.
What are the key properties of [3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate?
[3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 445.50 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(methanesulfonamido)benzoyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108533205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).