tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate

C23H31FN4O4S — CID 175890687

IUPACtert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(F)CC1c1ccccc1CNNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H31FN4O4S/c1-23(2,3)32-22(29)28-14-13-27(24)16-21(28)20-12-8-7-11-19(20)15-25-26-33(30,31)17-18-9-5-4-6-10-18/h4-12,21,25-26H,13-17H2,1-3H3
InChIKeyNXCUYOIWBLSBMR-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.29
Rot. Bonds7

About tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate

tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate (PubChem CID 175890687) has the molecular formula C23H31FN4O4S and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate
PubChem CID175890687
Molecular FormulaC23H31FN4O4S
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Nametert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(F)CC1c1ccccc1CNNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H31FN4O4S/c1-23(2,3)32-22(29)28-14-13-27(24)16-21(28)20-12-8-7-11-19(20)15-25-26-33(30,31)17-18-9-5-4-6-10-18/h4-12,21,25-26H,13-17H2,1-3H3
InChIKeyNXCUYOIWBLSBMR-UHFFFAOYSA-N
XLogP3.29
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-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]-5-chloro-3-fluoropiperazine-1-carboxylate
CID 175890962
tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
CID 162434228
tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
CID 175891058
tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
CID 139893814
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
CID 170947825
tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate
CID 164551544
(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134283899
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate (CID 175890687) is tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(F)CC1c1ccccc1CNNS(=O)(=O)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate?
The InChIKey is NXCUYOIWBLSBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O4S/c1-23(2,3)32-22(29)28-14-13-27(24)16-21(28)20-12-8-7-11-19(20)15-25-26-33(30,31)17-18-9-5-4-6-10-18/h4-12,21,25-26H,13-17H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate?
tert-butyl 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 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]-4-fluoropiperazine-1-carboxylate is sourced from PubChem (CID 175890687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).