N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide

C30H47ClN6O4S — CID 20606989

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide
SMILESCCCCCCCCOS(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C30H47ClN6O4S/c1-9-10-11-12-13-16-19-41-42(39)36-21-17-14-15-18-22(21)40-20-23(38)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-37(26)27/h14-15,17-18,35-36H,9-13,16,19-20H2,1-8H3,(H,32,38)
InChIKeyISAHUXOBQGVZGO-UHFFFAOYSA-N
MW623.26 g/mol
LogP6.63
Rot. Bonds16

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide (PubChem CID 20606989) has the molecular formula C30H47ClN6O4S and a molecular weight of 623.26 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide
PubChem CID20606989
Molecular FormulaC30H47ClN6O4S
Molecular Weight623.26 g/mol
Exact Mass622.31
IUPAC NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide
SMILESCCCCCCCCOS(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C30H47ClN6O4S/c1-9-10-11-12-13-16-19-41-42(39)36-21-17-14-15-18-22(21)40-20-23(38)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-37(26)27/h14-15,17-18,35-36H,9-13,16,19-20H2,1-8H3,(H,32,38)
InChIKeyISAHUXOBQGVZGO-UHFFFAOYSA-N
XLogP6.63
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.26
LogP ≤ 56.63
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 N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide (CID 20606989) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide.
What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide is CCCCCCCCOS(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.
What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
The InChIKey is ISAHUXOBQGVZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47ClN6O4S/c1-9-10-11-12-13-16-19-41-42(39)36-21-17-14-15-18-22(21)40-20-23(38)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-37(26)27/h14-15,17-18,35-36H,9-13,16,19-20H2,1-8H3,(H,32,38).
What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide has a molecular weight of 623.26 g/mol, XLogP of 6.63, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide is sourced from PubChem (CID 20606989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).