2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide

C33H54N6O6S — CID 18731317

IUPAC2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide
SMILESCCCCCCCCc1ccc(OC(C)C(=O)N(CCO)CCO)c(OS(=O)NCC(C)(C)c2nnc3cc(C(C)(C)C)[nH]n23)c1
InChIInChI=1S/C33H54N6O6S/c1-8-9-10-11-12-13-14-25-15-16-26(44-24(2)30(42)38(17-19-40)18-20-41)27(21-25)45-46(43)34-23-33(6,7)31-36-35-29-22-28(32(3,4)5)37-39(29)31/h15-16,21-22,24,34,37,40-41H,8-14,17-20,23H2,1-7H3
InChIKeyWTEAPSYXJQILOL-UHFFFAOYSA-N
MW662.90 g/mol
LogP4.36
Rot. Bonds20

About 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide

2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide (PubChem CID 18731317) has the molecular formula C33H54N6O6S and a molecular weight of 662.90 g/mol. Its IUPAC name is 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide
PubChem CID18731317
Molecular FormulaC33H54N6O6S
Molecular Weight662.90 g/mol
Exact Mass662.38
IUPAC Name2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide
SMILESCCCCCCCCc1ccc(OC(C)C(=O)N(CCO)CCO)c(OS(=O)NCC(C)(C)c2nnc3cc(C(C)(C)C)[nH]n23)c1
InChIInChI=1S/C33H54N6O6S/c1-8-9-10-11-12-13-14-25-15-16-26(44-24(2)30(42)38(17-19-40)18-20-41)27(21-25)45-46(43)34-23-33(6,7)31-36-35-29-22-28(32(3,4)5)37-39(29)31/h15-16,21-22,24,34,37,40-41H,8-14,17-20,23H2,1-7H3
InChIKeyWTEAPSYXJQILOL-UHFFFAOYSA-N
XLogP4.36
TPSA154.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.90
LogP ≤ 54.36
H-Bond Donors ≤ 54
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 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide?
The IUPAC name of 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide (CID 18731317) is 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide.
What is the SMILES notation for 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide?
The canonical SMILES for 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide is CCCCCCCCc1ccc(OC(C)C(=O)N(CCO)CCO)c(OS(=O)NCC(C)(C)c2nnc3cc(C(C)(C)C)[nH]n23)c1.
What is the InChIKey of 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide?
The InChIKey is WTEAPSYXJQILOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N6O6S/c1-8-9-10-11-12-13-14-25-15-16-26(44-24(2)30(42)38(17-19-40)18-20-41)27(21-25)45-46(43)34-23-33(6,7)31-36-35-29-22-28(32(3,4)5)37-39(29)31/h15-16,21-22,24,34,37,40-41H,8-14,17-20,23H2,1-7H3.
What are the key properties of 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide?
2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide has a molecular weight of 662.90 g/mol, XLogP of 4.36, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]sulfinamoyloxy-4-octylphenoxy]-N,N-bis(2-hydroxyethyl)propanamide is sourced from PubChem (CID 18731317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).