tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate

C28H39N3O5S — CID 178113320

IUPACtert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C28H39N3O5S/c1-20-8-13-24(37(34,35)29-27(2,3)4)23(18-20)22-11-9-21(10-12-22)19-25(32)30-14-16-31(17-15-30)26(33)36-28(5,6)7/h8-13,18,29H,14-17,19H2,1-7H3
InChIKeyOOJVAAUZGYINRT-UHFFFAOYSA-N
MW529.70 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate (PubChem CID 178113320) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate
PubChem CID178113320
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Nametert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C28H39N3O5S/c1-20-8-13-24(37(34,35)29-27(2,3)4)23(18-20)22-11-9-21(10-12-22)19-25(32)30-14-16-31(17-15-30)26(33)36-28(5,6)7/h8-13,18,29H,14-17,19H2,1-7H3
InChIKeyOOJVAAUZGYINRT-UHFFFAOYSA-N
XLogP4.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide
CID 178113302
tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 55509878
tert-butyl 4-(2-naphthalen-2-ylacetyl)piperazine-1-carboxylate
CID 140993282
tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate
CID 175856555
tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate
CID 110406385
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 177056390
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 143846202

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate (CID 178113320) is tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate?
The InChIKey is OOJVAAUZGYINRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-20-8-13-24(37(34,35)29-27(2,3)4)23(18-20)22-11-9-21(10-12-22)19-25(32)30-14-16-31(17-15-30)26(33)36-28(5,6)7/h8-13,18,29H,14-17,19H2,1-7H3.
What are the key properties of tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate has a molecular weight of 529.70 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 178113320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).