N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide

C18H19FN4O3S — CID 53090390

IUPACN-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2n[nH]c(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H19FN4O3S/c1-26-15-6-8-16(9-7-15)27(24,25)20-11-10-17-21-18(23-22-17)12-13-2-4-14(19)5-3-13/h2-9,20H,10-12H2,1H3,(H,21,22,23)
InChIKeyZBMYUASLGZGDIT-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.06
Rot. Bonds8

About N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide

N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 53090390) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
PubChem CID53090390
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC NameN-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2n[nH]c(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H19FN4O3S/c1-26-15-6-8-16(9-7-15)27(24,25)20-11-10-17-21-18(23-22-17)12-13-2-4-14(19)5-3-13/h2-9,20H,10-12H2,1H3,(H,21,22,23)
InChIKeyZBMYUASLGZGDIT-UHFFFAOYSA-N
XLogP2.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090454
4-ethoxy-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090380
4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090386
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090383
4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090444
2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090469
2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008622
2,4,5-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008628
3,4-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090476
4-fluoro-N-[2-(4-methoxyphenyl)sulfonylethyl]benzenesulfonamide
CID 54774411
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090497
5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide
CID 53090435

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide (CID 53090390) is N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2n[nH]c(Cc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is ZBMYUASLGZGDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-26-15-6-8-16(9-7-15)27(24,25)20-11-10-17-21-18(23-22-17)12-13-2-4-14(19)5-3-13/h2-9,20H,10-12H2,1H3,(H,21,22,23).
What are the key properties of N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide?
N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 390.44 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 53090390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).