N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide

C36H42ClN5O5S — CID 15869155

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide
SMILESCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C36H42ClN5O5S/c1-23(32(43)38-36(7,8)35(5,6)33-40-39-31-29(37)30(34(2,3)4)41-42(31)33)47-26-16-20-28(21-17-26)48(44,45)27-18-14-25(15-19-27)46-22-24-12-10-9-11-13-24/h9-21,23,41H,22H2,1-8H3,(H,38,43)
InChIKeyYHHZUUWXZFYQBH-UHFFFAOYSA-N
MW692.28 g/mol
LogP7.06
Rot. Bonds11

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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide (PubChem CID 15869155) has the molecular formula C36H42ClN5O5S and a molecular weight of 692.28 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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide.

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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide
PubChem CID15869155
Molecular FormulaC36H42ClN5O5S
Molecular Weight692.28 g/mol
Exact Mass691.26
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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide
SMILESCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C36H42ClN5O5S/c1-23(32(43)38-36(7,8)35(5,6)33-40-39-31-29(37)30(34(2,3)4)41-42(31)33)47-26-16-20-28(21-17-26)48(44,45)27-18-14-25(15-19-27)46-22-24-12-10-9-11-13-24/h9-21,23,41H,22H2,1-8H3,(H,38,43)
InChIKeyYHHZUUWXZFYQBH-UHFFFAOYSA-N
XLogP7.06
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.28
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide with MolForge

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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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide?
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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide (CID 15869155) 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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide.
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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide?
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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide is CC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide?
The InChIKey is YHHZUUWXZFYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN5O5S/c1-23(32(43)38-36(7,8)35(5,6)33-40-39-31-29(37)30(34(2,3)4)41-42(31)33)47-26-16-20-28(21-17-26)48(44,45)27-18-14-25(15-19-27)46-22-24-12-10-9-11-13-24/h9-21,23,41H,22H2,1-8H3,(H,38,43).
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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide has a molecular weight of 692.28 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]propanamide is sourced from PubChem (CID 15869155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).