3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide

C22H25ClN4O6S — CID 24981818

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccc(Cl)cc3C)c2)CC1
InChIInChI=1S/C22H25ClN4O6S/c1-15-12-18(23)6-7-20(15)33-14-21(29)24-25-22(30)17-4-3-5-19(13-17)34(31,32)27-10-8-26(9-11-27)16(2)28/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyXLPDVBMISVVFDO-UHFFFAOYSA-N
MW508.98 g/mol
LogP1.34
Rot. Bonds6

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide

3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide (PubChem CID 24981818) has the molecular formula C22H25ClN4O6S and a molecular weight of 508.98 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
PubChem CID24981818
Molecular FormulaC22H25ClN4O6S
Molecular Weight508.98 g/mol
Exact Mass508.12
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccc(Cl)cc3C)c2)CC1
InChIInChI=1S/C22H25ClN4O6S/c1-15-12-18(23)6-7-20(15)33-14-21(29)24-25-22(30)17-4-3-5-19(13-17)34(31,32)27-10-8-26(9-11-27)16(2)28/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyXLPDVBMISVVFDO-UHFFFAOYSA-N
XLogP1.34
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 51.34
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

N'-(5-chloro-2-methoxybenzoyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2528605
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-4-methoxy-3-morpholin-4-ylsulfonylbenzohydrazide
CID 24656139
N-[2-[2-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide
CID 24979908
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(2,6-dimethylphenoxy)acetyl]benzohydrazide
CID 4847017
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-fluorophenoxy)acetyl]benzohydrazide
CID 4847098
3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 2664271
N-[2-(4-chlorophenoxy)ethyl]-2-methoxy-N-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 16302735
2-chloro-N-[2-(4-chlorophenoxy)ethyl]-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 24978702
2-chloro-N'-(4-ethoxybenzoyl)-5-morpholin-4-ylsulfonylbenzohydrazide
CID 25161543
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetohydrazide
CID 25161723
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide
CID 25162407
N'-(5-chloro-2-methoxybenzoyl)-2-fluoro-5-(morpholine-4-sulfonyl)benzohydrazide
CID 2533167

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide (CID 24981818) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccc(Cl)cc3C)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide?
The InChIKey is XLPDVBMISVVFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O6S/c1-15-12-18(23)6-7-20(15)33-14-21(29)24-25-22(30)17-4-3-5-19(13-17)34(31,32)27-10-8-26(9-11-27)16(2)28/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide has a molecular weight of 508.98 g/mol, XLogP of 1.34, 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-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide is sourced from PubChem (CID 24981818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).