4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide

C27H23N7O2S2 — CID 155903088

IUPAC4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide
SMILESCc1c(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccccc3)C2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H23N7O2S2/c1-18-26(30-32-33(18)21-12-14-22(15-13-21)38(28,35)36)23-16-25(20-10-6-3-7-11-20)34(31-23)27-29-24(17-37-27)19-8-4-2-5-9-19/h2-15,17,25H,16H2,1H3,(H2,28,35,36)
InChIKeyYONPGHPNMPHQDI-UHFFFAOYSA-N
MW541.66 g/mol
LogP4.70
Rot. Bonds6

About 4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide

4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide (PubChem CID 155903088) has the molecular formula C27H23N7O2S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide
PubChem CID155903088
Molecular FormulaC27H23N7O2S2
Molecular Weight541.66 g/mol
Exact Mass541.14
IUPAC Name4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide
SMILESCc1c(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccccc3)C2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H23N7O2S2/c1-18-26(30-32-33(18)21-12-14-22(15-13-21)38(28,35)36)23-16-25(20-10-6-3-7-11-20)34(31-23)27-29-24(17-37-27)19-8-4-2-5-9-19/h2-15,17,25H,16H2,1H3,(H2,28,35,36)
InChIKeyYONPGHPNMPHQDI-UHFFFAOYSA-N
XLogP4.70
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 2840081
2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-(4-iodophenyl)-1,3-thiazole
CID 2840664
4-(3,4-dimethylphenyl)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazole;hydrobromide
CID 126478151
4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide
CID 90484386
4-[3-phenyl-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-5-yl]phenol
CID 136961371
4-[5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 166451571
2-[2-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenol
CID 10764872
2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 7124956
N-methyl-5-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139267545
2-[(3R)-5-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 40900302
2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole
CID 98236272
4-(5-phenyltetrazol-1-yl)benzenesulfonamide
CID 57395676

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide (CID 155903088) is 4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide is Cc1c(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccccc3)C2)nnn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide?
The InChIKey is YONPGHPNMPHQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2S2/c1-18-26(30-32-33(18)21-12-14-22(15-13-21)38(28,35)36)23-16-25(20-10-6-3-7-11-20)34(31-23)27-29-24(17-37-27)19-8-4-2-5-9-19/h2-15,17,25H,16H2,1H3,(H2,28,35,36).
What are the key properties of 4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide?
4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide has a molecular weight of 541.66 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 155903088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).