N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide

C20H19Cl2F3N4O3S — CID 19004258

IUPACN-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(F)(F)F)cc1)CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2F3N4O3S/c1-33(31,32)29(9-14-2-4-15(5-3-14)20(23,24)25)11-19(30,10-28-13-26-12-27-28)17-7-6-16(21)8-18(17)22/h2-8,12-13,30H,9-11H2,1H3
InChIKeyKUGULCCBZZHTCZ-UHFFFAOYSA-N
MW523.36 g/mol
LogP3.95
Rot. Bonds8

About N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide

N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide (PubChem CID 19004258) has the molecular formula C20H19Cl2F3N4O3S and a molecular weight of 523.36 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
PubChem CID19004258
Molecular FormulaC20H19Cl2F3N4O3S
Molecular Weight523.36 g/mol
Exact Mass522.05
IUPAC NameN-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(F)(F)F)cc1)CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2F3N4O3S/c1-33(31,32)29(9-14-2-4-15(5-3-14)20(23,24)25)11-19(30,10-28-13-26-12-27-28)17-7-6-16(21)8-18(17)22/h2-8,12-13,30H,9-11H2,1H3
InChIKeyKUGULCCBZZHTCZ-UHFFFAOYSA-N
XLogP3.95
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957981
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957987
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
2-[[3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 19036932
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide
CID 18958000
N-[(2S,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzamide
CID 15669912
1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 11524470
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide
CID 18957975
bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate
CID 70425533
(2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid
CID 71767174
2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 151101839
1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 14706518

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide (CID 19004258) is N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccc(C(F)(F)F)cc1)CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
The InChIKey is KUGULCCBZZHTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N4O3S/c1-33(31,32)29(9-14-2-4-15(5-3-14)20(23,24)25)11-19(30,10-28-13-26-12-27-28)17-7-6-16(21)8-18(17)22/h2-8,12-13,30H,9-11H2,1H3.
What are the key properties of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide?
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide has a molecular weight of 523.36 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 19004258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).