N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide

C22H26ClN3O5S — CID 24634883

IUPACN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H26ClN3O5S/c1-16-15-18(23)8-11-20(16)31-14-4-5-21(27)24-25-22(28)17-6-9-19(10-7-17)32(29,30)26-12-2-3-13-26/h6-11,15H,2-5,12-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyRKPQPGZVLRNWFT-UHFFFAOYSA-N
MW479.99 g/mol
LogP3.05
Rot. Bonds8

About N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide

N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide (PubChem CID 24634883) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
PubChem CID24634883
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC NameN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H26ClN3O5S/c1-16-15-18(23)8-11-20(16)31-14-4-5-21(27)24-25-22(28)17-6-9-19(10-7-17)32(29,30)26-12-2-3-13-26/h6-11,15H,2-5,12-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyRKPQPGZVLRNWFT-UHFFFAOYSA-N
XLogP3.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide 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'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide
CID 30885852
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
4-chloro-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
CID 5182764
N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide
CID 55997742
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4619509
N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
CID 55348657
4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
CID 146132875
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-phenylbenzohydrazide
CID 3267153
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-pentoxybenzohydrazide
CID 4935342
4-ethoxy-N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 26187390
2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 1226684
N-(3,5-dichlorophenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126394235

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide (CID 24634883) is N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide is Cc1cc(Cl)ccc1OCCCC(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The InChIKey is RKPQPGZVLRNWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-16-15-18(23)8-11-20(16)31-14-4-5-21(27)24-25-22(28)17-6-9-19(10-7-17)32(29,30)26-12-2-3-13-26/h6-11,15H,2-5,12-14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide has a molecular weight of 479.99 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 24634883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).