N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C18H17F3N4O2S — CID 8813107

IUPACN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O2S/c1-13(14-6-8-16(9-7-14)25-12-22-11-23-25)24(2)28(26,27)17-5-3-4-15(10-17)18(19,20)21/h3-13H,1-2H3/t13-/m0/s1
InChIKeyMZJLMYLLKZJNKG-ZDUSSCGKSA-N
MW410.42 g/mol
LogP3.67
Rot. Bonds5

About N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 8813107) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID8813107
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC NameN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O2S/c1-13(14-6-8-16(9-7-14)25-12-22-11-23-25)24(2)28(26,27)17-5-3-4-15(10-17)18(19,20)21/h3-13H,1-2H3/t13-/m0/s1
InChIKeyMZJLMYLLKZJNKG-ZDUSSCGKSA-N
XLogP3.67
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 51200624
N,3,4-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 51200625
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 8820388
2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 55908589
N,3,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1-sulfonamide
CID 134002636
N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42715735
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
3-(dimethylamino)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33184027
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 9471169
3-methoxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17461750
3-[ethyl(phenyl)sulfamoyl]-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 25383114

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 8813107) is N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MZJLMYLLKZJNKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-13(14-6-8-16(9-7-14)25-12-22-11-23-25)24(2)28(26,27)17-5-3-4-15(10-17)18(19,20)21/h3-13H,1-2H3/t13-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 410.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 8813107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).