N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide

C27H30N4O5S — CID 4830331

IUPACN'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccccc3Cc3ccccc3)c2)CC1
InChIInChI=1S/C27H30N4O5S/c1-30-14-16-31(17-15-30)37(34,35)24-12-7-11-23(19-24)27(33)29-28-26(32)20-36-25-13-6-5-10-22(25)18-21-8-3-2-4-9-21/h2-13,19H,14-18,20H2,1H3,(H,28,32)(H,29,33)
InChIKeyZEBKKMSOFWLJJA-UHFFFAOYSA-N
MW522.63 g/mol
LogP2.05
Rot. Bonds8

About N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide

N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide (PubChem CID 4830331) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide
PubChem CID4830331
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC NameN'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccccc3Cc3ccccc3)c2)CC1
InChIInChI=1S/C27H30N4O5S/c1-30-14-16-31(17-15-30)37(34,35)24-12-7-11-23(19-24)27(33)29-28-26(32)20-36-25-13-6-5-10-22(25)18-21-8-3-2-4-9-21/h2-13,19H,14-18,20H2,1H3,(H,28,32)(H,29,33)
InChIKeyZEBKKMSOFWLJJA-UHFFFAOYSA-N
XLogP2.05
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide 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

N'-[2-(2-methoxyphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9093828
N'-[2-(2-benzylphenoxy)acetyl]pyridine-4-carbohydrazide
CID 7536084
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
N'-[2-(4-methoxyphenoxy)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 26654349
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 53286046
N-[2-(2-ethylanilino)-2-oxoethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31288599
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
N-benzyl-N-cyclopropyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55549426
N'-[2-(4-methoxyphenyl)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 43002307
3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide
CID 34572984

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide?
The IUPAC name of N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide (CID 4830331) is N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide.
What is the SMILES notation for N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide?
The canonical SMILES for N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide is CN1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccccc3Cc3ccccc3)c2)CC1.
What is the InChIKey of N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide?
The InChIKey is ZEBKKMSOFWLJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-30-14-16-31(17-15-30)37(34,35)24-12-7-11-23(19-24)27(33)29-28-26(32)20-36-25-13-6-5-10-22(25)18-21-8-3-2-4-9-21/h2-13,19H,14-18,20H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide?
N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide has a molecular weight of 522.63 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-benzylphenoxy)acetyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzohydrazide is sourced from PubChem (CID 4830331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).