tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate

C23H30ClFN4O4S — CID 175890962

IUPACtert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cl)NC(F)C1c1ccccc1CNNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H30ClFN4O4S/c1-23(2,3)33-22(30)29-14-19(24)27-21(25)20(29)18-12-8-7-11-17(18)13-26-28-34(31,32)15-16-9-5-4-6-10-16/h4-12,19-21,26-28H,13-15H2,1-3H3
InChIKeyNYLFNDJIXFEKQF-UHFFFAOYSA-N
MW513.04 g/mol
LogP3.55
Rot. Bonds7

About tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate

tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate (PubChem CID 175890962) has the molecular formula C23H30ClFN4O4S and a molecular weight of 513.04 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate
PubChem CID175890962
Molecular FormulaC23H30ClFN4O4S
Molecular Weight513.04 g/mol
Exact Mass512.17
IUPAC Nametert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cl)NC(F)C1c1ccccc1CNNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H30ClFN4O4S/c1-23(2,3)33-22(30)29-14-19(24)27-21(25)20(29)18-12-8-7-11-17(18)13-26-28-34(31,32)15-16-9-5-4-6-10-16/h4-12,19-21,26-28H,13-15H2,1-3H3
InChIKeyNYLFNDJIXFEKQF-UHFFFAOYSA-N
XLogP3.55
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate
CID 175890687
tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
CID 175891058
tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
CID 162434228
(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134283899
tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
CID 139893814
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
tert-butyl 2-methyl-4-phenylimidazolidine-1-carboxylate
CID 155385115
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate (CID 175890962) is tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cl)NC(F)C1c1ccccc1CNNS(=O)(=O)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate?
The InChIKey is NYLFNDJIXFEKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN4O4S/c1-23(2,3)33-22(30)29-14-19(24)27-21(25)20(29)18-12-8-7-11-17(18)13-26-28-34(31,32)15-16-9-5-4-6-10-16/h4-12,19-21,26-28H,13-15H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate?
tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate has a molecular weight of 513.04 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate is sourced from PubChem (CID 175890962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).