2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide

C37H59ClN6O4S — CID 20600183

IUPAC2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C1(c2nnc3c(Cl)c(C)[nH]n23)CCCC1
InChIInChI=1S/C37H59ClN6O4S/c1-6-8-10-11-12-13-14-15-16-17-20-31(48-30-23-21-29(22-24-30)43-49(46,47)27-9-7-2)34(45)39-36(4,5)37(25-18-19-26-37)35-41-40-33-32(38)28(3)42-44(33)35/h21-24,31,42-43H,6-20,25-27H2,1-5H3,(H,39,45)
InChIKeyHUIZHMCPHFUFOH-UHFFFAOYSA-N
MW719.44 g/mol
LogP9.03
Rot. Bonds22

About 2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide

2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide (PubChem CID 20600183) has the molecular formula C37H59ClN6O4S and a molecular weight of 719.44 g/mol. Its IUPAC name is 2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide.

Molecular Properties

Compound Name2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide
PubChem CID20600183
Molecular FormulaC37H59ClN6O4S
Molecular Weight719.44 g/mol
Exact Mass718.40
IUPAC Name2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C1(c2nnc3c(Cl)c(C)[nH]n23)CCCC1
InChIInChI=1S/C37H59ClN6O4S/c1-6-8-10-11-12-13-14-15-16-17-20-31(48-30-23-21-29(22-24-30)43-49(46,47)27-9-7-2)34(45)39-36(4,5)37(25-18-19-26-37)35-41-40-33-32(38)28(3)42-44(33)35/h21-24,31,42-43H,6-20,25-27H2,1-5H3,(H,39,45)
InChIKeyHUIZHMCPHFUFOH-UHFFFAOYSA-N
XLogP9.03
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.44
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide?
The IUPAC name of 2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide (CID 20600183) is 2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide.
What is the SMILES notation for 2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide?
The canonical SMILES for 2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C1(c2nnc3c(Cl)c(C)[nH]n23)CCCC1.
What is the InChIKey of 2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide?
The InChIKey is HUIZHMCPHFUFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59ClN6O4S/c1-6-8-10-11-12-13-14-15-16-17-20-31(48-30-23-21-29(22-24-30)43-49(46,47)27-9-7-2)34(45)39-36(4,5)37(25-18-19-26-37)35-41-40-33-32(38)28(3)42-44(33)35/h21-24,31,42-43H,6-20,25-27H2,1-5H3,(H,39,45).
What are the key properties of 2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide?
2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide has a molecular weight of 719.44 g/mol, XLogP of 9.03, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylsulfonylamino)phenoxy]-N-[2-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclopentyl]propan-2-yl]tetradecanamide is sourced from PubChem (CID 20600183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).