2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C20H24N4O4S — CID 53090469

IUPAC2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCc2n[nH]c(Cc3cccc(C)c3)n2)c1
InChIInChI=1S/C20H24N4O4S/c1-14-5-4-6-15(11-14)12-20-22-19(23-24-20)9-10-21-29(25,26)18-13-16(27-2)7-8-17(18)28-3/h4-8,11,13,21H,9-10,12H2,1-3H3,(H,22,23,24)
InChIKeyLFROOCYZFNYOIV-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.24
Rot. Bonds9

About 2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 53090469) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID53090469
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCc2n[nH]c(Cc3cccc(C)c3)n2)c1
InChIInChI=1S/C20H24N4O4S/c1-14-5-4-6-15(11-14)12-20-22-19(23-24-20)9-10-21-29(25,26)18-13-16(27-2)7-8-17(18)28-3/h4-8,11,13,21H,9-10,12H2,1-3H3,(H,22,23,24)
InChIKeyLFROOCYZFNYOIV-UHFFFAOYSA-N
XLogP2.24
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
5-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzenesulfonamide
CID 53090435
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090497
3,4-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090476
N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
CID 53090390
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090383
2,4,5-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008628
N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]propanamide
CID 46354885
N-[3-(3-chlorophenyl)propyl]-2,5-dimethoxybenzenesulfonamide
CID 141008380
2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008622
N-[2-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 110718832
2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 62950738

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 53090469) is 2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCCc2n[nH]c(Cc3cccc(C)c3)n2)c1.
What is the InChIKey of 2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is LFROOCYZFNYOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-14-5-4-6-15(11-14)12-20-22-19(23-24-20)9-10-21-29(25,26)18-13-16(27-2)7-8-17(18)28-3/h4-8,11,13,21H,9-10,12H2,1-3H3,(H,22,23,24).
What are the key properties of 2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53090469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).