tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate

C24H33N5O5S — CID 126506125

IUPACtert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate
SMILESCc1cccc(N(Cc2ccc(C(=O)NN)cn2)S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C24H33N5O5S/c1-17-6-5-7-20(14-17)29(16-19-9-8-18(15-26-19)22(30)27-25)35(32,33)21-10-12-28(13-11-21)23(31)34-24(2,3)4/h5-9,14-15,21H,10-13,16,25H2,1-4H3,(H,27,30)
InChIKeyYCACJMGEXWIJPE-UHFFFAOYSA-N
MW503.63 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate

tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate (PubChem CID 126506125) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate
PubChem CID126506125
Molecular FormulaC24H33N5O5S
Molecular Weight503.63 g/mol
Exact Mass503.22
IUPAC Nametert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate
SMILESCc1cccc(N(Cc2ccc(C(=O)NN)cn2)S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C24H33N5O5S/c1-17-6-5-7-20(14-17)29(16-19-9-8-18(15-26-19)22(30)27-25)35(32,33)21-10-12-28(13-11-21)23(31)34-24(2,3)4/h5-9,14-15,21H,10-13,16,25H2,1-4H3,(H,27,30)
InChIKeyYCACJMGEXWIJPE-UHFFFAOYSA-N
XLogP2.73
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 158475831
tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate
CID 126545778
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 159297103
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
tert-butyl 4-[(3-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 160875292
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carboxylate
CID 158742591
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 4-[5-fluoro-2-(hydrazinecarbonyl)-3-pyridinyl]piperidine-1-carboxylate
CID 171092418
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
tert-butyl 4-[[4-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 66998354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate (CID 126506125) is tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate is Cc1cccc(N(Cc2ccc(C(=O)NN)cn2)S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate?
The InChIKey is YCACJMGEXWIJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-17-6-5-7-20(14-17)29(16-19-9-8-18(15-26-19)22(30)27-25)35(32,33)21-10-12-28(13-11-21)23(31)34-24(2,3)4/h5-9,14-15,21H,10-13,16,25H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate has a molecular weight of 503.63 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 126506125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).