tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate

C23H30F2N4O4S — CID 175891058

IUPACtert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NNCc2ccccc2C2C(F)NC(F)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30F2N4O4S/c1-15-9-11-17(12-10-15)34(31,32)28-26-13-16-7-5-6-8-18(16)20-21(25)27-19(24)14-29(20)22(30)33-23(2,3)4/h5-12,19-21,26-28H,13-14H2,1-4H3
InChIKeyPNAMGBWWQHLPDO-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate

tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 175891058) has the molecular formula C23H30F2N4O4S and a molecular weight of 496.58 g/mol. Its IUPAC name is tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
PubChem CID175891058
Molecular FormulaC23H30F2N4O4S
Molecular Weight496.58 g/mol
Exact Mass496.20
IUPAC Nametert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NNCc2ccccc2C2C(F)NC(F)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30F2N4O4S/c1-15-9-11-17(12-10-15)34(31,32)28-26-13-16-7-5-6-8-18(16)20-21(25)27-19(24)14-29(20)22(30)33-23(2,3)4/h5-12,19-21,26-28H,13-14H2,1-4H3
InChIKeyPNAMGBWWQHLPDO-UHFFFAOYSA-N
XLogP3.45
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]-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 2-[2-[(2-benzylsulfonylhydrazinyl)methyl]phenyl]-4-fluoropiperazine-1-carboxylate
CID 175890687
tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
CID 175386857
tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate
CID 126627836
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
CID 138393747
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1,2-dicarboxylate
CID 170165040
tert-butyl 2-methyl-4-phenylimidazolidine-1-carboxylate
CID 155385115
tert-butyl (3aS,4S,6aR)-5-methylidene-4-[(4-methylphenyl)sulfonylamino]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 11069233
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate (CID 175891058) is tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)NNCc2ccccc2C2C(F)NC(F)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is PNAMGBWWQHLPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O4S/c1-15-9-11-17(12-10-15)34(31,32)28-26-13-16-7-5-6-8-18(16)20-21(25)27-19(24)14-29(20)22(30)33-23(2,3)4/h5-12,19-21,26-28H,13-14H2,1-4H3.
What are the key properties of tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 496.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175891058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).