N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide

C20H22N4O4S2 — CID 1441498

IUPACN-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide
SMILESCOc1ccc(C(=O)CSc2nnc(CNS(C)(=O)=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N4O4S2/c1-14-4-8-16(9-5-14)24-19(12-21-30(3,26)27)22-23-20(24)29-13-18(25)15-6-10-17(28-2)11-7-15/h4-11,21H,12-13H2,1-3H3
InChIKeyGXXCGGULJZIQQD-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.61
Rot. Bonds9

About N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide

N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide (PubChem CID 1441498) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide
PubChem CID1441498
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC NameN-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide
SMILESCOc1ccc(C(=O)CSc2nnc(CNS(C)(=O)=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N4O4S2/c1-14-4-8-16(9-5-14)24-19(12-21-30(3,26)27)22-23-20(24)29-13-18(25)15-6-10-17(28-2)11-7-15/h4-11,21H,12-13H2,1-3H3
InChIKeyGXXCGGULJZIQQD-UHFFFAOYSA-N
XLogP2.61
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1156444
N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 1441468
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776
1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51057164
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
2-[[4-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 4296264
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide (CID 1441498) is N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide is COc1ccc(C(=O)CSc2nnc(CNS(C)(=O)=O)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The InChIKey is GXXCGGULJZIQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-14-4-8-16(9-5-14)24-19(12-21-30(3,26)27)22-23-20(24)29-13-18(25)15-6-10-17(28-2)11-7-15/h4-11,21H,12-13H2,1-3H3.
What are the key properties of N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide has a molecular weight of 446.55 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 1441498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).