5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide

C22H33ClN6O3S — CID 102240221

IUPAC5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide
SMILESCCCCCCCCOc1ccc(N)cc1S(=O)(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C22H33ClN6O3S/c1-4-5-6-7-8-9-12-32-18-11-10-17(24)13-19(18)33(30,31)25-14-15(2)21-26-22-20(23)16(3)27-29(22)28-21/h10-11,13,15,25,27H,4-9,12,14,24H2,1-3H3
InChIKeyDIPCQOUSEQXQFP-UHFFFAOYSA-N
MW497.07 g/mol
LogP4.42
Rot. Bonds13

About 5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide

5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide (PubChem CID 102240221) has the molecular formula C22H33ClN6O3S and a molecular weight of 497.07 g/mol. Its IUPAC name is 5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide
PubChem CID102240221
Molecular FormulaC22H33ClN6O3S
Molecular Weight497.07 g/mol
Exact Mass496.20
IUPAC Name5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide
SMILESCCCCCCCCOc1ccc(N)cc1S(=O)(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C22H33ClN6O3S/c1-4-5-6-7-8-9-12-32-18-11-10-17(24)13-19(18)33(30,31)25-14-15(2)21-26-22-20(23)16(3)27-29(22)28-21/h10-11,13,15,25,27H,4-9,12,14,24H2,1-3H3
InChIKeyDIPCQOUSEQXQFP-UHFFFAOYSA-N
XLogP4.42
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.07
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide?
The IUPAC name of 5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide (CID 102240221) is 5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide?
The canonical SMILES for 5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide is CCCCCCCCOc1ccc(N)cc1S(=O)(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1.
What is the InChIKey of 5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide?
The InChIKey is DIPCQOUSEQXQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN6O3S/c1-4-5-6-7-8-9-12-32-18-11-10-17(24)13-19(18)33(30,31)25-14-15(2)21-26-22-20(23)16(3)27-29(22)28-21/h10-11,13,15,25,27H,4-9,12,14,24H2,1-3H3.
What are the key properties of 5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide?
5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide has a molecular weight of 497.07 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-octoxybenzenesulfonamide is sourced from PubChem (CID 102240221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).