4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide

C24H24N4O3S — CID 73353828

IUPAC4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
SMILESCc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C24H24N4O3S/c1-19-7-11-23(12-8-19)31-18-21-17-28(27-26-21)22-9-13-24(14-10-22)32(29,30)25-16-15-20-5-3-2-4-6-20/h2-14,17,25H,15-16,18H2,1H3
InChIKeyKUKAYNWIDWBUEE-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.68
Rot. Bonds9

About 4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide

4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 73353828) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID73353828
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
SMILESCc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C24H24N4O3S/c1-19-7-11-23(12-8-19)31-18-21-17-28(27-26-21)22-9-13-24(14-10-22)32(29,30)25-16-15-20-5-3-2-4-6-20/h2-14,17,25H,15-16,18H2,1H3
InChIKeyKUKAYNWIDWBUEE-UHFFFAOYSA-N
XLogP3.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide (CID 73353828) is 4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide is Cc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1.
What is the InChIKey of 4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is KUKAYNWIDWBUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-19-7-11-23(12-8-19)31-18-21-17-28(27-26-21)22-9-13-24(14-10-22)32(29,30)25-16-15-20-5-3-2-4-6-20/h2-14,17,25H,15-16,18H2,1H3.
What are the key properties of 4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide?
4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 448.55 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 73353828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).