N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide

C22H27ClN4O5S — CID 30885852

IUPACN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C22H27ClN4O5S/c1-16-14-18(23)6-7-20(16)32-13-3-5-21(28)25-26-22(29)17-8-11-27(12-9-17)33(30,31)19-4-2-10-24-15-19/h2,4,6-7,10,14-15,17H,3,5,8-9,11-13H2,1H3,(H,25,28)(H,26,29)
InChIKeyJOGIIKIIXPUWQZ-UHFFFAOYSA-N
MW495.00 g/mol
LogP2.45
Rot. Bonds8

About N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide

N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide (PubChem CID 30885852) has the molecular formula C22H27ClN4O5S and a molecular weight of 495.00 g/mol. Its IUPAC name is N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide
PubChem CID30885852
Molecular FormulaC22H27ClN4O5S
Molecular Weight495.00 g/mol
Exact Mass494.14
IUPAC NameN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C22H27ClN4O5S/c1-16-14-18(23)6-7-20(16)32-13-3-5-21(28)25-26-22(29)17-8-11-27(12-9-17)33(30,31)19-4-2-10-24-15-19/h2,4,6-7,10,14-15,17H,3,5,8-9,11-13H2,1H3,(H,25,28)(H,26,29)
InChIKeyJOGIIKIIXPUWQZ-UHFFFAOYSA-N
XLogP2.45
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 24634883
N-(3-chloro-4-methoxyphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 5309136
N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-propylsulfonylpiperidine-2-carbohydrazide
CID 55997742
1-(cyclopropanecarbonyl)-N'-[4-(2,4-dichlorophenoxy)butanoyl]piperidine-4-carbohydrazide
CID 55343438
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39927268
N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55799620
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30895991
N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 60578837
1-pyridin-3-ylsulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 20851608
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55807191
2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602847
N-(2-methoxy-5-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 20851619

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide?
The IUPAC name of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide (CID 30885852) is N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide.
What is the SMILES notation for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide?
The canonical SMILES for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide is Cc1cc(Cl)ccc1OCCCC(=O)NNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide?
The InChIKey is JOGIIKIIXPUWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O5S/c1-16-14-18(23)6-7-20(16)32-13-3-5-21(28)25-26-22(29)17-8-11-27(12-9-17)33(30,31)19-4-2-10-24-15-19/h2,4,6-7,10,14-15,17H,3,5,8-9,11-13H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide?
N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide has a molecular weight of 495.00 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide is sourced from PubChem (CID 30885852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).