[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate

C34H54ClN7O6S — CID 20600188

IUPAC[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)N(C)C)cc1)C(=O)NCCC(=O)OCC(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C34H54ClN7O6S/c1-7-8-9-10-11-12-13-14-15-16-17-28(48-27-20-18-26(19-21-27)40-49(45,46)41(5)6)32(44)36-23-22-29(43)47-24-34(3,4)33-38-37-31-30(35)25(2)39-42(31)33/h18-21,28,39-40H,7-17,22-24H2,1-6H3,(H,36,44)
InChIKeyBSZZYYKZIIKTHB-UHFFFAOYSA-N
MW724.37 g/mol
LogP6.32
Rot. Bonds23

About [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate

[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate (PubChem CID 20600188) has the molecular formula C34H54ClN7O6S and a molecular weight of 724.37 g/mol. Its IUPAC name is [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate.

Molecular Properties

Compound Name[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate
PubChem CID20600188
Molecular FormulaC34H54ClN7O6S
Molecular Weight724.37 g/mol
Exact Mass723.35
IUPAC Name[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)N(C)C)cc1)C(=O)NCCC(=O)OCC(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C34H54ClN7O6S/c1-7-8-9-10-11-12-13-14-15-16-17-28(48-27-20-18-26(19-21-27)40-49(45,46)41(5)6)32(44)36-23-22-29(43)47-24-34(3,4)33-38-37-31-30(35)25(2)39-42(31)33/h18-21,28,39-40H,7-17,22-24H2,1-6H3,(H,36,44)
InChIKeyBSZZYYKZIIKTHB-UHFFFAOYSA-N
XLogP6.32
TPSA160.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.37
LogP ≤ 56.32
H-Bond Donors ≤ 53
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-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate?
The IUPAC name of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate (CID 20600188) is [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate.
What is the SMILES notation for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate?
The canonical SMILES for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate is CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)N(C)C)cc1)C(=O)NCCC(=O)OCC(C)(C)c1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate?
The InChIKey is BSZZYYKZIIKTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54ClN7O6S/c1-7-8-9-10-11-12-13-14-15-16-17-28(48-27-20-18-26(19-21-27)40-49(45,46)41(5)6)32(44)36-23-22-29(43)47-24-34(3,4)33-38-37-31-30(35)25(2)39-42(31)33/h18-21,28,39-40H,7-17,22-24H2,1-6H3,(H,36,44).
What are the key properties of [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate?
[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate has a molecular weight of 724.37 g/mol, XLogP of 6.32, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 3-[2-[4-(dimethylsulfamoylamino)phenoxy]tetradecanoylamino]propanoate is sourced from PubChem (CID 20600188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).