N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide

C20H30ClN3O5S — CID 55997742

IUPACN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)NNC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C20H30ClN3O5S/c1-3-13-30(27,28)24-11-5-4-7-17(24)20(26)23-22-19(25)8-6-12-29-18-10-9-16(21)14-15(18)2/h9-10,14,17H,3-8,11-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRPFFNQISBIVKNV-UHFFFAOYSA-N
MW460.00 g/mol
LogP2.55
Rot. Bonds9

About N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide

N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide (PubChem CID 55997742) has the molecular formula C20H30ClN3O5S and a molecular weight of 460.00 g/mol. Its IUPAC name is N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide
PubChem CID55997742
Molecular FormulaC20H30ClN3O5S
Molecular Weight460.00 g/mol
Exact Mass459.16
IUPAC NameN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)NNC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C20H30ClN3O5S/c1-3-13-30(27,28)24-11-5-4-7-17(24)20(26)23-22-19(25)8-6-12-29-18-10-9-16(21)14-15(18)2/h9-10,14,17H,3-8,11-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyRPFFNQISBIVKNV-UHFFFAOYSA-N
XLogP2.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 52.55
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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Related Compounds

4-(4-chloro-2-methylphenoxy)-N-cycloheptylbutanamide
CID 4248767
N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide
CID 30885852
N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 24634883
N-(4-ethoxy-3-fluorophenyl)-1-propylsulfonylpiperidine-2-carboxamide
CID 55916654
N'-(3-chloro-4-methylphenyl)-1-propylsulfonylpyrrolidine-2-carbohydrazide
CID 45353186
4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one
CID 5181797
4-(4-chloro-2-methylphenoxy)-N-(cyclohexylmethylideneamino)butanamide
CID 3397487
N'-[2-(4-chloro-2-methylphenoxy)acetyl]butanehydrazide
CID 3250924
1-(cyclopropanecarbonyl)-N'-[4-(2,4-dichlorophenoxy)butanoyl]piperidine-4-carbohydrazide
CID 55343438
N-(3,4-dimethylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240454
1-propylsulfonyl-N-(3-quinolin-8-yloxypropyl)piperidine-2-carboxamide
CID 56585573
4-(4-chloro-2-methylphenoxy)-N'-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]butanehydrazide
CID 24540445

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide?
The IUPAC name of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide (CID 55997742) is N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide.
What is the SMILES notation for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide?
The canonical SMILES for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide is CCCS(=O)(=O)N1CCCCC1C(=O)NNC(=O)CCCOc1ccc(Cl)cc1C.
What is the InChIKey of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide?
The InChIKey is RPFFNQISBIVKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O5S/c1-3-13-30(27,28)24-11-5-4-7-17(24)20(26)23-22-19(25)8-6-12-29-18-10-9-16(21)14-15(18)2/h9-10,14,17H,3-8,11-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide?
N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide has a molecular weight of 460.00 g/mol, XLogP of 2.55, 9 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]-1-propylsulfonylpiperidine-2-carbohydrazide is sourced from PubChem (CID 55997742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).