2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide

C25H24ClN5O5S — CID 72725455

IUPAC2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide
SMILESCc1cc(OCc2cn(CC(=O)Nc3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)nn2)ccc1Cl
InChIInChI=1S/C25H24ClN5O5S/c1-17-12-21(9-10-22(17)26)35-16-19-14-31(30-28-19)15-25(32)27-18-8-11-23(29-37(2,33)34)24(13-18)36-20-6-4-3-5-7-20/h3-14,29H,15-16H2,1-2H3,(H,27,32)
InChIKeyOHLUHWIBMSKJQU-UHFFFAOYSA-N
MW542.02 g/mol
LogP4.62
Rot. Bonds10

About 2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide

2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide (PubChem CID 72725455) has the molecular formula C25H24ClN5O5S and a molecular weight of 542.02 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide
PubChem CID72725455
Molecular FormulaC25H24ClN5O5S
Molecular Weight542.02 g/mol
Exact Mass541.12
IUPAC Name2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide
SMILESCc1cc(OCc2cn(CC(=O)Nc3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)nn2)ccc1Cl
InChIInChI=1S/C25H24ClN5O5S/c1-17-12-21(9-10-22(17)26)35-16-19-14-31(30-28-19)15-25(32)27-18-8-11-23(29-37(2,33)34)24(13-18)36-20-6-4-3-5-7-20/h3-14,29H,15-16H2,1-2H3,(H,27,32)
InChIKeyOHLUHWIBMSKJQU-UHFFFAOYSA-N
XLogP4.62
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.02
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide
CID 72725454
N-[4-(methanesulfonamido)-3-phenoxyphenyl]-2-(4-phenyltriazol-1-yl)acetamide
CID 72725405
N-(4-chlorophenyl)-2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]acetamide
CID 162675638
2-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazol-1-yl]-N-phenylacetamide
CID 162648543
N-(2-chlorophenyl)-2-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazol-1-yl]acetamide
CID 162642849
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 57393001
2-chloro-N-[3-(methanesulfonamido)-4-phenoxyphenyl]acetamide
CID 15285980
N-(3-chloro-4-methylphenyl)-2-[4-(ethylaminomethyl)triazol-1-yl]acetamide
CID 66194085
2-[4-[(3-fluorophenoxy)methyl]triazol-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 100831232
2-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 162665699
N-(3-chlorophenyl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
CID 112521121
4-N-[4-(methanesulfonamido)-3-phenoxyphenyl]benzene-1,4-dicarboxamide
CID 164612899

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide?
The IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide (CID 72725455) is 2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide.
What is the SMILES notation for 2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide?
The canonical SMILES for 2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide is Cc1cc(OCc2cn(CC(=O)Nc3ccc(NS(C)(=O)=O)c(Oc4ccccc4)c3)nn2)ccc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide?
The InChIKey is OHLUHWIBMSKJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5S/c1-17-12-21(9-10-22(17)26)35-16-19-14-31(30-28-19)15-25(32)27-18-8-11-23(29-37(2,33)34)24(13-18)36-20-6-4-3-5-7-20/h3-14,29H,15-16H2,1-2H3,(H,27,32).
What are the key properties of 2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide?
2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide has a molecular weight of 542.02 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide is sourced from PubChem (CID 72725455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).