tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate

C22H35N7O4S — CID 57404043

IUPACtert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C22H35N7O4S/c1-16-20(17(2)27(6)25-16)26-34(31,32)18-7-8-19(24-15-18)23-9-10-28-11-13-29(14-12-28)21(30)33-22(3,4)5/h7-8,15,26H,9-14H2,1-6H3,(H,23,24)
InChIKeyRQEZFBXIHXGHMN-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.20
Rot. Bonds7

About tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 57404043) has the molecular formula C22H35N7O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID57404043
Molecular FormulaC22H35N7O4S
Molecular Weight493.63 g/mol
Exact Mass493.25
IUPAC Nametert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C22H35N7O4S/c1-16-20(17(2)27(6)25-16)26-34(31,32)18-7-8-19(24-15-18)23-9-10-28-11-13-29(14-12-28)21(30)33-22(3,4)5/h7-8,15,26H,9-14H2,1-6H3,(H,23,24)
InChIKeyRQEZFBXIHXGHMN-UHFFFAOYSA-N
XLogP2.20
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate (CID 57404043) is tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is RQEZFBXIHXGHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O4S/c1-16-20(17(2)27(6)25-16)26-34(31,32)18-7-8-19(24-15-18)23-9-10-28-11-13-29(14-12-28)21(30)33-22(3,4)5/h7-8,15,26H,9-14H2,1-6H3,(H,23,24).
What are the key properties of tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]-2-pyridinyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 57404043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).