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'}

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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).