tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate

C22H26FN3O5S — CID 41470918

IUPACtert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H26FN3O5S/c1-22(2,3)31-21(28)26-14-12-25(13-15-26)20(27)16-4-8-18(9-5-16)24-32(29,30)19-10-6-17(23)7-11-19/h4-11,24H,12-15H2,1-3H3
InChIKeyDHMKVSRMVHFVOR-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate (PubChem CID 41470918) has the molecular formula C22H26FN3O5S and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
PubChem CID41470918
Molecular FormulaC22H26FN3O5S
Molecular Weight463.53 g/mol
Exact Mass463.16
IUPAC Nametert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H26FN3O5S/c1-22(2,3)31-21(28)26-14-12-25(13-15-26)20(27)16-4-8-18(9-5-16)24-32(29,30)19-10-6-17(23)7-11-19/h4-11,24H,12-15H2,1-3H3
InChIKeyDHMKVSRMVHFVOR-UHFFFAOYSA-N
XLogP3.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
4-fluoro-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 17492250
tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 31351989
4-fluoro-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 78802442
4-fluoro-N-[4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 134014869
4-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 119414701
4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 25497663
N-[4-(4-aminopiperidine-1-carbonyl)phenyl]-4-fluorobenzenesulfonamide
CID 119374441
4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
CID 55644415
4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid
CID 108782929
tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate
CID 110497987
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate (CID 41470918) is tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate?
The InChIKey is DHMKVSRMVHFVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5S/c1-22(2,3)31-21(28)26-14-12-25(13-15-26)20(27)16-4-8-18(9-5-16)24-32(29,30)19-10-6-17(23)7-11-19/h4-11,24H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 41470918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).