2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide

C23H25N3O4S — CID 30129310

IUPAC2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(CN(c2ccc(OCC(=O)NCc3cccnc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H25N3O4S/c1-18-5-7-19(8-6-18)16-26(31(2,28)29)21-9-11-22(12-10-21)30-17-23(27)25-15-20-4-3-13-24-14-20/h3-14H,15-17H2,1-2H3,(H,25,27)
InChIKeyMAWVBKDNXYKMTI-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.05
Rot. Bonds9

About 2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide

2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 30129310) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID30129310
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(CN(c2ccc(OCC(=O)NCc3cccnc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H25N3O4S/c1-18-5-7-19(8-6-18)16-26(31(2,28)29)21-9-11-22(12-10-21)30-17-23(27)25-15-20-4-3-13-24-14-20/h3-14H,15-17H2,1-2H3,(H,25,27)
InChIKeyMAWVBKDNXYKMTI-UHFFFAOYSA-N
XLogP3.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 30128820
N-[(4-methoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30129288
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 30128830
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 30131113
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(pyridin-4-ylmethyl)acetamide
CID 99961185
4-[(N-methylsulfonylanilino)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 1107721
N-cyclopentyl-2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30129262
N-cycloheptyl-2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30129266
N-benzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131110
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-methylbutyl)acetamide
CID 30129108
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-pyridin-3-ylbenzamide
CID 1298506
2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 113151269

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide (CID 30129310) is 2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide is Cc1ccc(CN(c2ccc(OCC(=O)NCc3cccnc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is MAWVBKDNXYKMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-18-5-7-19(8-6-18)16-26(31(2,28)29)21-9-11-22(12-10-21)30-17-23(27)25-15-20-4-3-13-24-14-20/h3-14H,15-17H2,1-2H3,(H,25,27).
What are the key properties of 2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide?
2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methyl-methylsulfonylamino]phenoxy]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 30129310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).