tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C22H29N5O5S — CID 171778480

IUPACtert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3ccncc3)cc2)CC1
InChIInChI=1S/C22H29N5O5S/c1-22(2,3)32-21(29)26-12-14-27(15-13-26)33(30,31)19-6-4-18(5-7-19)25-20(28)24-16-17-8-10-23-11-9-17/h4-11H,12-16H2,1-3H3,(H2,24,25,28)
InChIKeyURBRPDRXGOEFLV-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 171778480) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID171778480
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Nametert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3ccncc3)cc2)CC1
InChIInChI=1S/C22H29N5O5S/c1-22(2,3)32-21(29)26-12-14-27(15-13-26)33(30,31)19-6-4-18(5-7-19)25-20(28)24-16-17-8-10-23-11-9-17/h4-11H,12-16H2,1-3H3,(H2,24,25,28)
InChIKeyURBRPDRXGOEFLV-UHFFFAOYSA-N
XLogP2.64
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 171778480) is tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3ccncc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is URBRPDRXGOEFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-22(2,3)32-21(29)26-12-14-27(15-13-26)33(30,31)19-6-4-18(5-7-19)25-20(28)24-16-17-8-10-23-11-9-17/h4-11H,12-16H2,1-3H3,(H2,24,25,28).
What are the key properties of tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 171778480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).