tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate

C33H43FN6O5S — CID 156676869

IUPACtert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCNC3C[C@H]3c3ccc(F)cc3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2=O)cc1
InChIInChI=1S/C33H43FN6O5S/c1-33(2,3)45-32(42)39-19-17-38(18-20-39)30-31(41)40(26-12-14-27(15-13-26)46(43,44)37(4)5)22-25(36-30)7-6-16-35-29-21-28(29)23-8-10-24(34)11-9-23/h8-15,22,28-29,35H,6-7,16-21H2,1-5H3/t28-,29?/m0/s1
InChIKeyOSFZHTIJHWXZEB-XLTVJXRZSA-N
MW654.81 g/mol
LogP3.76
Rot. Bonds10

About tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 156676869) has the molecular formula C33H43FN6O5S and a molecular weight of 654.81 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate
PubChem CID156676869
Molecular FormulaC33H43FN6O5S
Molecular Weight654.81 g/mol
Exact Mass654.30
IUPAC Nametert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCNC3C[C@H]3c3ccc(F)cc3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2=O)cc1
InChIInChI=1S/C33H43FN6O5S/c1-33(2,3)45-32(42)39-19-17-38(18-20-39)30-31(41)40(26-12-14-27(15-13-26)46(43,44)37(4)5)22-25(36-30)7-6-16-35-29-21-28(29)23-8-10-24(34)11-9-23/h8-15,22,28-29,35H,6-7,16-21H2,1-5H3/t28-,29?/m0/s1
InChIKeyOSFZHTIJHWXZEB-XLTVJXRZSA-N
XLogP3.76
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.81
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate (CID 156676869) is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate is CN(C)S(=O)(=O)c1ccc(-n2cc(CCCNC3C[C@H]3c3ccc(F)cc3)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2=O)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is OSFZHTIJHWXZEB-XLTVJXRZSA-N. The full InChI is InChI=1S/C33H43FN6O5S/c1-33(2,3)45-32(42)39-19-17-38(18-20-39)30-31(41)40(26-12-14-27(15-13-26)46(43,44)37(4)5)22-25(36-30)7-6-16-35-29-21-28(29)23-8-10-24(34)11-9-23/h8-15,22,28-29,35H,6-7,16-21H2,1-5H3/t28-,29?/m0/s1.
What are the key properties of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 654.81 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156676869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).