[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate

C17H25N3O8S2 — CID 87312161

IUPAC[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(OC(=O)N1CCNCC1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C17H25N3O8S2/c1-17(2,3)27-16(22)20(28-15(21)19-11-9-18-10-12-19)30(25,26)14-8-6-5-7-13(14)29(4,23)24/h5-8,18H,9-12H2,1-4H3
InChIKeyLICOMKPXSBIWRW-UHFFFAOYSA-N
MW463.53 g/mol
LogP0.97
Rot. Bonds3

About [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate

[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate (PubChem CID 87312161) has the molecular formula C17H25N3O8S2 and a molecular weight of 463.53 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate
PubChem CID87312161
Molecular FormulaC17H25N3O8S2
Molecular Weight463.53 g/mol
Exact Mass463.11
IUPAC Name[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(OC(=O)N1CCNCC1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C17H25N3O8S2/c1-17(2,3)27-16(22)20(28-15(21)19-11-9-18-10-12-19)30(25,26)14-8-6-5-7-13(14)29(4,23)24/h5-8,18H,9-12H2,1-4H3
InChIKeyLICOMKPXSBIWRW-UHFFFAOYSA-N
XLogP0.97
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate
CID 87312260
tert-butyl N-phenyl-N-(piperazine-1-carbonyl)carbamate
CID 91520427
[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate
CID 53241185
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate
CID 90865323
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate
CID 67213781
sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide
CID 87877953
[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate
CID 53241382
2-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018551
butane;tert-butyl piperazine-1-carboxylate
CID 170170212

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate (CID 87312161) is [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate is CC(C)(C)OC(=O)N(OC(=O)N1CCNCC1)S(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate?
The InChIKey is LICOMKPXSBIWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O8S2/c1-17(2,3)27-16(22)20(28-15(21)19-11-9-18-10-12-19)30(25,26)14-8-6-5-7-13(14)29(4,23)24/h5-8,18H,9-12H2,1-4H3.
What are the key properties of [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate?
[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate is sourced from PubChem (CID 87312161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).