N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide

C27H34N6O3S — CID 18336385

IUPACN-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide
SMILESCc1cc(C)c(OS(=O)Nc2ccc(C)c(C(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)c(C)c1
InChIInChI=1S/C27H34N6O3S/c1-15-11-17(3)24(18(4)12-15)36-37(35)32-20-10-9-16(2)21(13-20)26(34)28-19(5)25-30-29-23-14-22(27(6,7)8)31-33(23)25/h9-14,19,31-32H,1-8H3,(H,28,34)
InChIKeyYUZVWXPEJCVYFT-UHFFFAOYSA-N
MW522.68 g/mol
LogP5.15
Rot. Bonds7

About N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide

N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide (PubChem CID 18336385) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide.

Molecular Properties

Compound NameN-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide
PubChem CID18336385
Molecular FormulaC27H34N6O3S
Molecular Weight522.68 g/mol
Exact Mass522.24
IUPAC NameN-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide
SMILESCc1cc(C)c(OS(=O)Nc2ccc(C)c(C(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)c(C)c1
InChIInChI=1S/C27H34N6O3S/c1-15-11-17(3)24(18(4)12-15)36-37(35)32-20-10-9-16(2)21(13-20)26(34)28-19(5)25-30-29-23-14-22(27(6,7)8)31-33(23)25/h9-14,19,31-32H,1-8H3,(H,28,34)
InChIKeyYUZVWXPEJCVYFT-UHFFFAOYSA-N
XLogP5.15
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide?
The IUPAC name of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide (CID 18336385) is N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide.
What is the SMILES notation for N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide?
The canonical SMILES for N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide is Cc1cc(C)c(OS(=O)Nc2ccc(C)c(C(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)c(C)c1.
What is the InChIKey of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide?
The InChIKey is YUZVWXPEJCVYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-15-11-17(3)24(18(4)12-15)36-37(35)32-20-10-9-16(2)21(13-20)26(34)28-19(5)25-30-29-23-14-22(27(6,7)8)31-33(23)25/h9-14,19,31-32H,1-8H3,(H,28,34).
What are the key properties of N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide?
N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide has a molecular weight of 522.68 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-5-[(2,4,6-trimethylphenoxy)sulfinylamino]benzamide is sourced from PubChem (CID 18336385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).