N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide

C33H53Cl2N5O3S — CID 58764776

IUPACN-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide
SMILESCc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1NS(=O)(=O)CCCCCCCCCCCCCCCCOCCCl
InChIInChI=1S/C33H53Cl2N5O3S/c1-26-19-20-27(31-36-32-29(35)30(33(2,3)4)37-40(32)38-31)25-28(26)39-44(41,42)24-18-16-14-12-10-8-6-5-7-9-11-13-15-17-22-43-23-21-34/h19-20,25,37,39H,5-18,21-24H2,1-4H3
InChIKeyGHUUFECLSMPTGL-UHFFFAOYSA-N
MW670.79 g/mol
LogP9.44
Rot. Bonds22

About N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide

N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide (PubChem CID 58764776) has the molecular formula C33H53Cl2N5O3S and a molecular weight of 670.79 g/mol. Its IUPAC name is N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide
PubChem CID58764776
Molecular FormulaC33H53Cl2N5O3S
Molecular Weight670.79 g/mol
Exact Mass669.32
IUPAC NameN-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide
SMILESCc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1NS(=O)(=O)CCCCCCCCCCCCCCCCOCCCl
InChIInChI=1S/C33H53Cl2N5O3S/c1-26-19-20-27(31-36-32-29(35)30(33(2,3)4)37-40(32)38-31)25-28(26)39-44(41,42)24-18-16-14-12-10-8-6-5-7-9-11-13-15-17-22-43-23-21-34/h19-20,25,37,39H,5-18,21-24H2,1-4H3
InChIKeyGHUUFECLSMPTGL-UHFFFAOYSA-N
XLogP9.44
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide?
The IUPAC name of N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide (CID 58764776) is N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide.
What is the SMILES notation for N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide?
The canonical SMILES for N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide is Cc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1NS(=O)(=O)CCCCCCCCCCCCCCCCOCCCl.
What is the InChIKey of N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide?
The InChIKey is GHUUFECLSMPTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53Cl2N5O3S/c1-26-19-20-27(31-36-32-29(35)30(33(2,3)4)37-40(32)38-31)25-28(26)39-44(41,42)24-18-16-14-12-10-8-6-5-7-9-11-13-15-17-22-43-23-21-34/h19-20,25,37,39H,5-18,21-24H2,1-4H3.
What are the key properties of N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide?
N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide has a molecular weight of 670.79 g/mol, XLogP of 9.44, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-16-(2-chloroethoxy)hexadecane-1-sulfonamide is sourced from PubChem (CID 58764776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).