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

C23H31BrN4O4S — CID 175386857

IUPACtert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NNCc2ccc(Br)cc2N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H31BrN4O4S/c1-17-5-9-20(10-6-17)33(30,31)26-25-16-18-7-8-19(24)15-21(18)27-11-13-28(14-12-27)22(29)32-23(2,3)4/h5-10,15,25-26H,11-14,16H2,1-4H3
InChIKeyNCGQGMGHISOSLV-UHFFFAOYSA-N
MW539.50 g/mol
LogP3.80
Rot. Bonds6

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

tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 175386857) has the molecular formula C23H31BrN4O4S and a molecular weight of 539.50 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
PubChem CID175386857
Molecular FormulaC23H31BrN4O4S
Molecular Weight539.50 g/mol
Exact Mass538.12
IUPAC Nametert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NNCc2ccc(Br)cc2N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H31BrN4O4S/c1-17-5-9-20(10-6-17)33(30,31)26-25-16-18-7-8-19(24)15-21(18)27-11-13-28(14-12-27)22(29)32-23(2,3)4/h5-10,15,25-26H,11-14,16H2,1-4H3
InChIKeyNCGQGMGHISOSLV-UHFFFAOYSA-N
XLogP3.80
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 3,5-difluoro-2-[2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate
CID 175891058
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 171771805
tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 38152008
tert-butyl 4-[[2-(4-methoxypiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 159125056
tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate
CID 175856555
tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
CID 168515233
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate (CID 175386857) is tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)NNCc2ccc(Br)cc2N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is NCGQGMGHISOSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O4S/c1-17-5-9-20(10-6-17)33(30,31)26-25-16-18-7-8-19(24)15-21(18)27-11-13-28(14-12-27)22(29)32-23(2,3)4/h5-10,15,25-26H,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[5-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 539.50 g/mol, XLogP of 3.80, 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-bromo-2-[[2-(4-methylphenyl)sulfonylhydrazinyl]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175386857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).