2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide

C38H46IN5O5S — CID 18731167

IUPAC2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)C(=O)Nc1ccc(CCCc2nnc3c(I)c(C)[nH]n23)cc1
InChIInChI=1S/C38H46IN5O5S/c1-3-4-5-6-7-8-9-10-13-34(49-31-21-25-33(26-22-31)50(47,48)32-23-19-30(45)20-24-32)38(46)40-29-17-15-28(16-18-29)12-11-14-35-41-42-37-36(39)27(2)43-44(35)37/h15-26,34,43,45H,3-14H2,1-2H3,(H,40,46)
InChIKeyYCAPBVRQLWELRO-UHFFFAOYSA-N
MW811.79 g/mol
LogP8.60
Rot. Bonds19

About 2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide

2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide (PubChem CID 18731167) has the molecular formula C38H46IN5O5S and a molecular weight of 811.79 g/mol. Its IUPAC name is 2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide.

Molecular Properties

Compound Name2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide
PubChem CID18731167
Molecular FormulaC38H46IN5O5S
Molecular Weight811.79 g/mol
Exact Mass811.23
IUPAC Name2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)C(=O)Nc1ccc(CCCc2nnc3c(I)c(C)[nH]n23)cc1
InChIInChI=1S/C38H46IN5O5S/c1-3-4-5-6-7-8-9-10-13-34(49-31-21-25-33(26-22-31)50(47,48)32-23-19-30(45)20-24-32)38(46)40-29-17-15-28(16-18-29)12-11-14-35-41-42-37-36(39)27(2)43-44(35)37/h15-26,34,43,45H,3-14H2,1-2H3,(H,40,46)
InChIKeyYCAPBVRQLWELRO-UHFFFAOYSA-N
XLogP8.60
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.79
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide?
The IUPAC name of 2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide (CID 18731167) is 2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide.
What is the SMILES notation for 2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide?
The canonical SMILES for 2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide is CCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)C(=O)Nc1ccc(CCCc2nnc3c(I)c(C)[nH]n23)cc1.
What is the InChIKey of 2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide?
The InChIKey is YCAPBVRQLWELRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46IN5O5S/c1-3-4-5-6-7-8-9-10-13-34(49-31-21-25-33(26-22-31)50(47,48)32-23-19-30(45)20-24-32)38(46)40-29-17-15-28(16-18-29)12-11-14-35-41-42-37-36(39)27(2)43-44(35)37/h15-26,34,43,45H,3-14H2,1-2H3,(H,40,46).
What are the key properties of 2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide?
2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide has a molecular weight of 811.79 g/mol, XLogP of 8.60, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[4-[3-(7-iodo-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]dodecanamide is sourced from PubChem (CID 18731167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).