ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate

C19H27N3O6S — CID 9087133

IUPACethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H27N3O6S/c1-3-28-18(24)11-10-17(23)20-21-19(25)15-5-4-12-22(13-15)29(26,27)16-8-6-14(2)7-9-16/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,23)(H,21,25)/t15-/m1/s1
InChIKeyHDWGJSIIXHHIKL-OAHLLOKOSA-N
MW425.51 g/mol
LogP0.89
Rot. Bonds7

About ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate

ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate (PubChem CID 9087133) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate
PubChem CID9087133
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Nameethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H27N3O6S/c1-3-28-18(24)11-10-17(23)20-21-19(25)15-5-4-12-22(13-15)29(26,27)16-8-6-14(2)7-9-16/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,23)(H,21,25)/t15-/m1/s1
InChIKeyHDWGJSIIXHHIKL-OAHLLOKOSA-N
XLogP0.89
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473922
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 42884742
1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 8729712
N-(2-methylbutan-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5007860
ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate (CID 9087133) is ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate is CCOC(=O)CCC(=O)NNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate?
The InChIKey is HDWGJSIIXHHIKL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-3-28-18(24)11-10-17(23)20-21-19(25)15-5-4-12-22(13-15)29(26,27)16-8-6-14(2)7-9-16/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,23)(H,21,25)/t15-/m1/s1.
What are the key properties of ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate?
ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate has a molecular weight of 425.51 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 9087133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).