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

C35H57ClN6O4S — CID 20600185

IUPAC2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C35H57ClN6O4S/c1-8-10-12-13-14-15-16-17-18-19-20-29(46-28-23-21-27(22-24-28)41-47(44,45)25-11-9-2)32(43)37-35(6,7)34(4,5)33-39-38-31-30(36)26(3)40-42(31)33/h21-24,29,40-41H,8-20,25H2,1-7H3,(H,37,43)
InChIKeyNEZOIMHBPHMSLV-UHFFFAOYSA-N
MW693.40 g/mol
LogP8.49
Rot. Bonds22

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

2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide (PubChem CID 20600185) has the molecular formula C35H57ClN6O4S and a molecular weight of 693.40 g/mol. Its IUPAC name is 2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide.

Molecular Properties

Compound Name2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide
PubChem CID20600185
Molecular FormulaC35H57ClN6O4S
Molecular Weight693.40 g/mol
Exact Mass692.39
IUPAC Name2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C35H57ClN6O4S/c1-8-10-12-13-14-15-16-17-18-19-20-29(46-28-23-21-27(22-24-28)41-47(44,45)25-11-9-2)32(43)37-35(6,7)34(4,5)33-39-38-31-30(36)26(3)40-42(31)33/h21-24,29,40-41H,8-20,25H2,1-7H3,(H,37,43)
InChIKeyNEZOIMHBPHMSLV-UHFFFAOYSA-N
XLogP8.49
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.40
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide?
The IUPAC name of 2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide (CID 20600185) is 2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide.
What is the SMILES notation for 2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide?
The canonical SMILES for 2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of 2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide?
The InChIKey is NEZOIMHBPHMSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57ClN6O4S/c1-8-10-12-13-14-15-16-17-18-19-20-29(46-28-23-21-27(22-24-28)41-47(44,45)25-11-9-2)32(43)37-35(6,7)34(4,5)33-39-38-31-30(36)26(3)40-42(31)33/h21-24,29,40-41H,8-20,25H2,1-7H3,(H,37,43).
What are the key properties of 2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide?
2-[4-(butylsulfonylamino)phenoxy]-N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide has a molecular weight of 693.40 g/mol, XLogP of 8.49, 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-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]tetradecanamide is sourced from PubChem (CID 20600185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).