tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate

C19H29FN4O5S — CID 126507057

IUPACtert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)CCc2ccc(C(=O)NN)cc2F)CC1
InChIInChI=1S/C19H29FN4O5S/c1-19(2,3)29-18(26)24-9-6-15(7-10-24)23-30(27,28)11-8-13-4-5-14(12-16(13)20)17(25)22-21/h4-5,12,15,23H,6-11,21H2,1-3H3,(H,22,25)
InChIKeyIVKVECPFQRXVFC-UHFFFAOYSA-N
MW444.53 g/mol
LogP1.29
Rot. Bonds6

About tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate (PubChem CID 126507057) has the molecular formula C19H29FN4O5S and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate
PubChem CID126507057
Molecular FormulaC19H29FN4O5S
Molecular Weight444.53 g/mol
Exact Mass444.18
IUPAC Nametert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)CCc2ccc(C(=O)NN)cc2F)CC1
InChIInChI=1S/C19H29FN4O5S/c1-19(2,3)29-18(26)24-9-6-15(7-10-24)23-30(27,28)11-8-13-4-5-14(12-16(13)20)17(25)22-21/h4-5,12,15,23H,6-11,21H2,1-3H3,(H,22,25)
InChIKeyIVKVECPFQRXVFC-UHFFFAOYSA-N
XLogP1.29
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
CID 134581174
Tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate
CID 167076484
Tert-butyl 2-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoylmethyl]piperidine-1-carboxylate
CID 87868835
Tert-butyl 2-[2-[2-(2,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 90917767
Tert-butyl 2-[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 91137644
Tert-butyl 2-[2-[2-(2,3-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 91205825
Tert-butyl 2-[2-[2-(3,5-difluorobenzoyl)hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 91576113
Tert-butyl 4-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
CID 126507058
4-[2-[2-Fluoro-4-(hydrazinecarbonyl)phenyl]ethyl-sulfinatoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
CID 126507060
Tert-butyl 4-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
CID 134580933
Tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
CID 134580954
Tert-butyl 2-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]morpholine-4-carboxylate
CID 134580961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate (CID 126507057) is tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)CCc2ccc(C(=O)NN)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is IVKVECPFQRXVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O5S/c1-19(2,3)29-18(26)24-9-6-15(7-10-24)23-30(27,28)11-8-13-4-5-14(12-16(13)20)17(25)22-21/h4-5,12,15,23H,6-11,21H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 126507057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).