N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide

C29H28ClN5O5S — CID 59931892

IUPACN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide
SMILESCc1cc(C)c(-c2nnc3c(Cl)c(C)[nH]n23)c(C)c1NC(=O)C(C)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H28ClN5O5S/c1-15-14-16(2)26(17(3)24(15)27-32-33-28-25(30)18(4)34-35(27)28)31-29(37)19(5)40-21-8-12-23(13-9-21)41(38,39)22-10-6-20(36)7-11-22/h6-14,19,34,36H,1-5H3,(H,31,37)
InChIKeyLYBHIFIQEZTNOK-UHFFFAOYSA-N
MW594.09 g/mol
LogP5.56
Rot. Bonds7

About N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide

N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide (PubChem CID 59931892) has the molecular formula C29H28ClN5O5S and a molecular weight of 594.09 g/mol. Its IUPAC name is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide.

Molecular Properties

Compound NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide
PubChem CID59931892
Molecular FormulaC29H28ClN5O5S
Molecular Weight594.09 g/mol
Exact Mass593.15
IUPAC NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide
SMILESCc1cc(C)c(-c2nnc3c(Cl)c(C)[nH]n23)c(C)c1NC(=O)C(C)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H28ClN5O5S/c1-15-14-16(2)26(17(3)24(15)27-32-33-28-25(30)18(4)34-35(27)28)31-29(37)19(5)40-21-8-12-23(13-9-21)41(38,39)22-10-6-20(36)7-11-22/h6-14,19,34,36H,1-5H3,(H,31,37)
InChIKeyLYBHIFIQEZTNOK-UHFFFAOYSA-N
XLogP5.56
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.09
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-(4-methylsulfonylphenoxy)propanamide
CID 51236628
(2S)-2-(4-fluorophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 26074940
(2S)-2-(4-chlorophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 8760048
N-(2-methyl-6-propan-2-ylphenyl)-2-(4-methylsulfonylphenoxy)propanamide
CID 51191193
(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate
CID 54166188
(2R)-2-(4-chlorophenoxy)-N-(2,6-dichlorophenyl)propanamide
CID 124506694
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 19191667
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7794811
N-(2-chloro-4,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 53265828
(2S)-N-(2,6-dimethylphenyl)-2-(4-fluorophenoxy)propanamide
CID 51473397
(2S)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2,4,6-trimethylphenyl)propanamide
CID 7795231
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2,4,6-trimethylphenyl)propanamide
CID 42988169

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide?
The IUPAC name of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide (CID 59931892) is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide.
What is the SMILES notation for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide?
The canonical SMILES for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide is Cc1cc(C)c(-c2nnc3c(Cl)c(C)[nH]n23)c(C)c1NC(=O)C(C)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide?
The InChIKey is LYBHIFIQEZTNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O5S/c1-15-14-16(2)26(17(3)24(15)27-32-33-28-25(30)18(4)34-35(27)28)31-29(37)19(5)40-21-8-12-23(13-9-21)41(38,39)22-10-6-20(36)7-11-22/h6-14,19,34,36H,1-5H3,(H,31,37).
What are the key properties of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide?
N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide has a molecular weight of 594.09 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide is sourced from PubChem (CID 59931892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).