2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide

C28H26ClN3O4S — CID 99961185

IUPAC2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C28H26ClN3O4S/c1-21-2-12-27(13-3-21)37(34,35)32(19-23-4-6-24(29)7-5-23)25-8-10-26(11-9-25)36-20-28(33)31-18-22-14-16-30-17-15-22/h2-17H,18-20H2,1H3,(H,31,33)
InChIKeyALZHJQNRKJGDOV-UHFFFAOYSA-N
MW536.05 g/mol
LogP5.13
Rot. Bonds10

About 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide

2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 99961185) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID99961185
Molecular FormulaC28H26ClN3O4S
Molecular Weight536.05 g/mol
Exact Mass535.13
IUPAC Name2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C28H26ClN3O4S/c1-21-2-12-27(13-3-21)37(34,35)32(19-23-4-6-24(29)7-5-23)25-8-10-26(11-9-25)36-20-28(33)31-18-22-14-16-30-17-15-22/h2-17H,18-20H2,1H3,(H,31,33)
InChIKeyALZHJQNRKJGDOV-UHFFFAOYSA-N
XLogP5.13
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 112775706
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide
CID 17247484
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 1129567
N-(4-acetamidophenyl)-2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247535
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 17247518
N-(4-bromophenyl)-2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247509
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 92649355
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(3,4-dimethoxyphenyl)acetamide
CID 99961252
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 124537240
2-(4-chlorophenoxy)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 30125973
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1338759
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 99961243

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide (CID 99961185) is 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)NCc3ccncc3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is ALZHJQNRKJGDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-21-2-12-27(13-3-21)37(34,35)32(19-23-4-6-24(29)7-5-23)25-8-10-26(11-9-25)36-20-28(33)31-18-22-14-16-30-17-15-22/h2-17H,18-20H2,1H3,(H,31,33).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide?
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 536.05 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 99961185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).