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

C24H22ClN5O5S — CID 72725454

IUPAC2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide
SMILESCS(=O)(=O)Nc1ccc(NC(=O)Cn2cc(COc3ccc(Cl)cc3)nn2)cc1Oc1ccccc1
InChIInChI=1S/C24H22ClN5O5S/c1-36(32,33)28-22-12-9-18(13-23(22)35-21-5-3-2-4-6-21)26-24(31)15-30-14-19(27-29-30)16-34-20-10-7-17(25)8-11-20/h2-14,28H,15-16H2,1H3,(H,26,31)
InChIKeyCIYZWXJGVZFIBF-UHFFFAOYSA-N
MW527.99 g/mol
LogP4.31
Rot. Bonds10

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

2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide (PubChem CID 72725454) has the molecular formula C24H22ClN5O5S and a molecular weight of 527.99 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide
PubChem CID72725454
Molecular FormulaC24H22ClN5O5S
Molecular Weight527.99 g/mol
Exact Mass527.10
IUPAC Name2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide
SMILESCS(=O)(=O)Nc1ccc(NC(=O)Cn2cc(COc3ccc(Cl)cc3)nn2)cc1Oc1ccccc1
InChIInChI=1S/C24H22ClN5O5S/c1-36(32,33)28-22-12-9-18(13-23(22)35-21-5-3-2-4-6-21)26-24(31)15-30-14-19(27-29-30)16-34-20-10-7-17(25)8-11-20/h2-14,28H,15-16H2,1H3,(H,26,31)
InChIKeyCIYZWXJGVZFIBF-UHFFFAOYSA-N
XLogP4.31
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.99
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide
CID 72725455
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
2-chloro-N-[3-(methanesulfonamido)-4-phenoxyphenyl]acetamide
CID 15285980
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 57393001
N-(3-chlorophenyl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
CID 112521121
N-[4-acetyl-2-(4-chlorophenoxy)phenyl]methanesulfonamide
CID 10246598
N-(2-chlorophenyl)-2-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazol-1-yl]acetamide
CID 162642849
4-N-[4-(methanesulfonamido)-3-phenoxyphenyl]benzene-1,4-dicarboxamide
CID 164612899
N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide
CID 171391927
N-(4-chlorophenyl)-2-[4-(ethylaminomethyl)triazol-1-yl]acetamide
CID 66192540

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide?
The IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide (CID 72725454) is 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide is CS(=O)(=O)Nc1ccc(NC(=O)Cn2cc(COc3ccc(Cl)cc3)nn2)cc1Oc1ccccc1.
What is the InChIKey of 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide?
The InChIKey is CIYZWXJGVZFIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O5S/c1-36(32,33)28-22-12-9-18(13-23(22)35-21-5-3-2-4-6-21)26-24(31)15-30-14-19(27-29-30)16-34-20-10-7-17(25)8-11-20/h2-14,28H,15-16H2,1H3,(H,26,31).
What are the key properties of 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide?
2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide has a molecular weight of 527.99 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide is sourced from PubChem (CID 72725454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).