tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate

C23H30F2N4O4S — CID 162434228

IUPACtert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)NNCc1ccccc1C1CN(F)C(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30F2N4O4S/c1-16-9-5-8-12-20(16)34(31,32)27-26-13-17-10-6-7-11-18(17)19-14-29(25)21(24)15-28(19)22(30)33-23(2,3)4/h5-12,19,21,26-27H,13-15H2,1-4H3
InChIKeyKOJJNZQGJGWVHJ-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.75
Rot. Bonds6

About tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 162434228) has the molecular formula C23H30F2N4O4S and a molecular weight of 496.58 g/mol. Its IUPAC name is tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
PubChem CID162434228
Molecular FormulaC23H30F2N4O4S
Molecular Weight496.58 g/mol
Exact Mass496.20
IUPAC Nametert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
SMILESCc1ccccc1S(=O)(=O)NNCc1ccccc1C1CN(F)C(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30F2N4O4S/c1-16-9-5-8-12-20(16)34(31,32)27-26-13-17-10-6-7-11-18(17)19-14-29(25)21(24)15-28(19)22(30)33-23(2,3)4/h5-12,19,21,26-27H,13-15H2,1-4H3
InChIKeyKOJJNZQGJGWVHJ-UHFFFAOYSA-N
XLogP3.75
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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]-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 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-5-chloro-3-fluoropiperazine-1-carboxylate
CID 175890962
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 169198855
tert-butyl 2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 71634951
tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 97177083
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
CID 170947825
tert-butyl (2S,5R)-2,5-dimethyl-4-[[5-[(2-methylphenyl)sulfonylamino]-1-benzofuran-7-yl]methyl]piperazine-1-carboxylate
CID 66893689
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate (CID 162434228) is tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate is Cc1ccccc1S(=O)(=O)NNCc1ccccc1C1CN(F)C(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is KOJJNZQGJGWVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O4S/c1-16-9-5-8-12-20(16)34(31,32)27-26-13-17-10-6-7-11-18(17)19-14-29(25)21(24)15-28(19)22(30)33-23(2,3)4/h5-12,19,21,26-27H,13-15H2,1-4H3.
What are the key properties of tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 496.58 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-difluoro-2-[2-[[2-(2-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162434228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).