tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate

C21H35N3O4S — CID 54132409

IUPACtert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate
SMILESCCCNS(=O)(=O)C(C)(C)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H35N3O4S/c1-7-12-22-29(26,27)21(5,6)17-8-10-18(11-9-17)23-13-15-24(16-14-23)19(25)28-20(2,3)4/h8-11,22H,7,12-16H2,1-6H3
InChIKeyNVGVQKQGSLYTOH-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 54132409) has the molecular formula C21H35N3O4S and a molecular weight of 425.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate
PubChem CID54132409
Molecular FormulaC21H35N3O4S
Molecular Weight425.60 g/mol
Exact Mass425.23
IUPAC Nametert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate
SMILESCCCNS(=O)(=O)C(C)(C)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H35N3O4S/c1-7-12-22-29(26,27)21(5,6)17-8-10-18(11-9-17)23-13-15-24(16-14-23)19(25)28-20(2,3)4/h8-11,22H,7,12-16H2,1-6H3
InChIKeyNVGVQKQGSLYTOH-UHFFFAOYSA-N
XLogP3.31
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 68617399
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
CID 135261855
tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate
CID 21136189
tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
CID 154638087
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
CID 118525539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate (CID 54132409) is tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate is CCCNS(=O)(=O)C(C)(C)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is NVGVQKQGSLYTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4S/c1-7-12-22-29(26,27)21(5,6)17-8-10-18(11-9-17)23-13-15-24(16-14-23)19(25)28-20(2,3)4/h8-11,22H,7,12-16H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 425.60 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(propylsulfamoyl)propan-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 54132409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).