1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide

C23H29N3O5S — CID 55691455

IUPAC1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H29N3O5S/c1-17-8-9-18(2)21(14-17)31-15-22(27)24-25-23(28)20-10-12-26(13-11-20)32(29,30)16-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyNFSRIXKSRNZECI-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.07
Rot. Bonds7

About 1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide

1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide (PubChem CID 55691455) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide
PubChem CID55691455
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H29N3O5S/c1-17-8-9-18(2)21(14-17)31-15-22(27)24-25-23(28)20-10-12-26(13-11-20)32(29,30)16-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyNFSRIXKSRNZECI-UHFFFAOYSA-N
XLogP2.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 75429385
N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide
CID 42938277
(3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide
CID 35819953
1-benzylsulfonyl-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 55685731
1-butylsulfonyl-N'-[2-(2-phenylphenoxy)acetyl]piperidine-4-carbohydrazide
CID 55771450
N'-(2-chloroacetyl)-2-(2,5-dimethylphenoxy)acetohydrazide
CID 166414788
N-[2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925440
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
N'-[2-(2-methylphenoxy)acetyl]cyclobutanecarbohydrazide
CID 8696588
N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46772832
ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate
CID 99953680
1-benzylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 29204159

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide?
The IUPAC name of 1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide (CID 55691455) is 1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide.
What is the SMILES notation for 1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide?
The canonical SMILES for 1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide is Cc1ccc(C)c(OCC(=O)NNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide?
The InChIKey is NFSRIXKSRNZECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-17-8-9-18(2)21(14-17)31-15-22(27)24-25-23(28)20-10-12-26(13-11-20)32(29,30)16-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide?
1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide has a molecular weight of 459.57 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide is sourced from PubChem (CID 55691455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).