3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide

C23H28N4O6S — CID 4847017

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3c(C)cccc3C)c2)CC1
InChIInChI=1S/C23H28N4O6S/c1-16-6-4-7-17(2)22(16)33-15-21(29)24-25-23(30)19-8-5-9-20(14-19)34(31,32)27-12-10-26(11-13-27)18(3)28/h4-9,14H,10-13,15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeySJRWSLCSLHMUFY-UHFFFAOYSA-N
MW488.57 g/mol
LogP1.00
Rot. Bonds6

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide

3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide (PubChem CID 4847017) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide
PubChem CID4847017
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3c(C)cccc3C)c2)CC1
InChIInChI=1S/C23H28N4O6S/c1-16-6-4-7-17(2)22(16)33-15-21(29)24-25-23(30)19-8-5-9-20(14-19)34(31,32)27-12-10-26(11-13-27)18(3)28/h4-9,14H,10-13,15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeySJRWSLCSLHMUFY-UHFFFAOYSA-N
XLogP1.00
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N'-[2-(2-fluorophenoxy)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2545591
4-fluoro-N'-[2-(2-fluorophenoxy)propanoyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 24816759
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
CID 24981818
4-fluoro-N'-[2-(2-methoxyphenoxy)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2439824
N'-(4-methoxybenzoyl)-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2514778
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2715372
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-fluorophenoxy)acetyl]benzohydrazide
CID 4847098
N-[2-(2-fluorophenoxy)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 24818036
3-(4-methylpiperazin-1-yl)sulfonyl-N-(2-phenoxyethyl)benzamide
CID 24980880
3-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 2670572
N-[(E)-(2-ethoxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 6900516
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 24981841

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide (CID 4847017) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3c(C)cccc3C)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide?
The InChIKey is SJRWSLCSLHMUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-16-6-4-7-17(2)22(16)33-15-21(29)24-25-23(30)19-8-5-9-20(14-19)34(31,32)27-12-10-26(11-13-27)18(3)28/h4-9,14H,10-13,15H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide has a molecular weight of 488.57 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide is sourced from PubChem (CID 4847017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).