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-phenoxyphenyl)sulfonylphenoxy]propanamide

C35H40ClN5O5S — CID 18716692

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-phenoxyphenyl)sulfonylphenoxy]propanamide
SMILESCC(Oc1ccc(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C35H40ClN5O5S/c1-22(31(42)37-35(7,8)34(5,6)32-39-38-30-28(36)29(33(2,3)4)40-41(30)32)45-24-14-18-26(19-15-24)47(43,44)27-20-16-25(17-21-27)46-23-12-10-9-11-13-23/h9-22,40H,1-8H3,(H,37,42)
InChIKeyUAIIHDFRAXDROK-UHFFFAOYSA-N
MW678.26 g/mol
LogP7.27
Rot. Bonds10

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-phenoxyphenyl)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-phenoxyphenyl)sulfonylphenoxy]propanamide (PubChem CID 18716692) has the molecular formula C35H40ClN5O5S and a molecular weight of 678.26 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-[4-(4-phenoxyphenyl)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-phenoxyphenyl)sulfonylphenoxy]propanamide
PubChem CID18716692
Molecular FormulaC35H40ClN5O5S
Molecular Weight678.26 g/mol
Exact Mass677.24
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-phenoxyphenyl)sulfonylphenoxy]propanamide
SMILESCC(Oc1ccc(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C35H40ClN5O5S/c1-22(31(42)37-35(7,8)34(5,6)32-39-38-30-28(36)29(33(2,3)4)40-41(30)32)45-24-14-18-26(19-15-24)47(43,44)27-20-16-25(17-21-27)46-23-12-10-9-11-13-23/h9-22,40H,1-8H3,(H,37,42)
InChIKeyUAIIHDFRAXDROK-UHFFFAOYSA-N
XLogP7.27
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.26
LogP ≤ 57.27
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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)sulfonylphenoxy]propanamide (CID 18716692) 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-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)sulfonylphenoxy]propanamide is CC(Oc1ccc(S(=O)(=O)c2ccc(Oc3ccccc3)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-phenoxyphenyl)sulfonylphenoxy]propanamide?
The InChIKey is UAIIHDFRAXDROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O5S/c1-22(31(42)37-35(7,8)34(5,6)32-39-38-30-28(36)29(33(2,3)4)40-41(30)32)45-24-14-18-26(19-15-24)47(43,44)27-20-16-25(17-21-27)46-23-12-10-9-11-13-23/h9-22,40H,1-8H3,(H,37,42).
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-phenoxyphenyl)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-phenoxyphenyl)sulfonylphenoxy]propanamide has a molecular weight of 678.26 g/mol, XLogP of 7.27, 10 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-phenoxyphenyl)sulfonylphenoxy]propanamide is sourced from PubChem (CID 18716692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).