2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide

C61H100N8O6S — CID 18336375

IUPAC2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCC)c(OS(=O)Nc2ccc(OCCCCCCCCCCCC)c(C(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)c1
InChIInChI=1S/C61H100N8O6S/c1-8-11-14-17-20-23-26-29-32-35-42-62-58(70)49-38-40-51(59(71)63-43-36-33-30-27-24-21-18-15-12-9-2)54(45-49)75-76(73)68-50-39-41-53(74-44-37-34-31-28-25-22-19-16-13-10-3)52(46-50)60(72)64-48(4)57-66-65-56-47-55(61(5,6)7)67-69(56)57/h38-41,45-48,67-68H,8-37,42-44H2,1-7H3,(H,62,70)(H,63,71)(H,64,72)
InChIKeyPPHFDIKSAPOLLT-UHFFFAOYSA-N
MW1073.59 g/mol
LogP15.52
Rot. Bonds43

About 2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide

2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide (PubChem CID 18336375) has the molecular formula C61H100N8O6S and a molecular weight of 1073.59 g/mol. Its IUPAC name is 2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide
PubChem CID18336375
Molecular FormulaC61H100N8O6S
Molecular Weight1073.59 g/mol
Exact Mass1072.75
IUPAC Name2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCC)c(OS(=O)Nc2ccc(OCCCCCCCCCCCC)c(C(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)c1
InChIInChI=1S/C61H100N8O6S/c1-8-11-14-17-20-23-26-29-32-35-42-62-58(70)49-38-40-51(59(71)63-43-36-33-30-27-24-21-18-15-12-9-2)54(45-49)75-76(73)68-50-39-41-53(74-44-37-34-31-28-25-22-19-16-13-10-3)52(46-50)60(72)64-48(4)57-66-65-56-47-55(61(5,6)7)67-69(56)57/h38-41,45-48,67-68H,8-37,42-44H2,1-7H3,(H,62,70)(H,63,71)(H,64,72)
InChIKeyPPHFDIKSAPOLLT-UHFFFAOYSA-N
XLogP15.52
TPSA180.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.59
LogP ≤ 515.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide?
The IUPAC name of 2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide (CID 18336375) is 2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide?
The canonical SMILES for 2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide is CCCCCCCCCCCCNC(=O)c1ccc(C(=O)NCCCCCCCCCCCC)c(OS(=O)Nc2ccc(OCCCCCCCCCCCC)c(C(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)c1.
What is the InChIKey of 2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide?
The InChIKey is PPHFDIKSAPOLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H100N8O6S/c1-8-11-14-17-20-23-26-29-32-35-42-62-58(70)49-38-40-51(59(71)63-43-36-33-30-27-24-21-18-15-12-9-2)54(45-49)75-76(73)68-50-39-41-53(74-44-37-34-31-28-25-22-19-16-13-10-3)52(46-50)60(72)64-48(4)57-66-65-56-47-55(61(5,6)7)67-69(56)57/h38-41,45-48,67-68H,8-37,42-44H2,1-7H3,(H,62,70)(H,63,71)(H,64,72).
What are the key properties of 2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide?
2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide has a molecular weight of 1073.59 g/mol, XLogP of 15.52, 43 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]-4-dodecoxyphenyl]sulfinamoyloxy-1-N,4-N-didodecylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 18336375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).