4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide

C27H26F3N7O3S — CID 171905139

IUPAC4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26F3N7O3S/c1-35-11-13-36(14-12-35)25-10-5-19(16-23(25)27(28,29)30)26(38)32-20-4-2-3-18(15-20)24-17-37(34-33-24)21-6-8-22(9-7-21)41(31,39)40/h2-10,15-17H,11-14H2,1H3,(H,32,38)(H2,31,39,40)
InChIKeyOUZHXPJJWTVTAR-UHFFFAOYSA-N
MW585.61 g/mol
LogP3.60
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide

4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 171905139) has the molecular formula C27H26F3N7O3S and a molecular weight of 585.61 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID171905139
Molecular FormulaC27H26F3N7O3S
Molecular Weight585.61 g/mol
Exact Mass585.18
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26F3N7O3S/c1-35-11-13-36(14-12-35)25-10-5-19(16-23(25)27(28,29)30)26(38)32-20-4-2-3-18(15-20)24-17-37(34-33-24)21-6-8-22(9-7-21)41(31,39)40/h2-10,15-17H,11-14H2,1H3,(H,32,38)(H2,31,39,40)
InChIKeyOUZHXPJJWTVTAR-UHFFFAOYSA-N
XLogP3.60
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(dimethylsulfamoyl)-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4172772
3-(benzenesulfonamido)-N-[1-(4-methylphenyl)pyrazol-4-yl]benzamide
CID 148291912
N-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]-4-(piperidine-1-sulfonyl)benzamide
CID 5109873
N-(4-acetylphenyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]benzenesulfonamide
CID 134140807
N-(4-acetylphenyl)-N-[[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]benzenesulfonamide
CID 134150760
4-(benzenesulfonamido)-N-[1-(4-methylphenyl)pyrazol-4-yl]benzamide
CID 147709549
N-(4-acetylphenyl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide
CID 134141222
N-(4-acetylphenyl)-N-[[1-(2,6-dimethylphenyl)triazol-4-yl]methyl]benzenesulfonamide
CID 134150296
4-(benzenesulfonamido)-N-(1-phenylpyrazol-4-yl)benzamide
CID 153011787
4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 171919663
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 172011726
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 172011769

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 171905139) is 4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(c2ccc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OUZHXPJJWTVTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3S/c1-35-11-13-36(14-12-35)25-10-5-19(16-23(25)27(28,29)30)26(38)32-20-4-2-3-18(15-20)24-17-37(34-33-24)21-6-8-22(9-7-21)41(31,39)40/h2-10,15-17H,11-14H2,1H3,(H,32,38)(H2,31,39,40).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 585.61 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 171905139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).