2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C21H27N3O6S2 — CID 21368377

IUPAC2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O6S2/c1-23(31(2,26)27)15-17-5-9-19(10-6-17)30-16-21(25)22-18-7-11-20(12-8-18)32(28,29)24-13-3-4-14-24/h5-12H,3-4,13-16H2,1-2H3,(H,22,25)
InChIKeyXTHIHMNPWNJPHE-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.88
Rot. Bonds9

About 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 21368377) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID21368377
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Name2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O6S2/c1-23(31(2,26)27)15-17-5-9-19(10-6-17)30-16-21(25)22-18-7-11-20(12-8-18)32(28,29)24-13-3-4-14-24/h5-12H,3-4,13-16H2,1-2H3,(H,22,25)
InChIKeyXTHIHMNPWNJPHE-UHFFFAOYSA-N
XLogP1.88
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-propan-2-ylphenyl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 45374710
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenoxy)acetamide
CID 1010577
N-(4-piperidin-1-ylsulfonylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1298043
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3526342
2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 99954661
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093225
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(4-methoxyphenoxy)acetate
CID 23961972
2-(4-bromo-3-methylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1329929
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3543964
dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 45372217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1248006
2-(2,6-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2212028

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 21368377) is 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is XTHIHMNPWNJPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-23(31(2,26)27)15-17-5-9-19(10-6-17)30-16-21(25)22-18-7-11-20(12-8-18)32(28,29)24-13-3-4-14-24/h5-12H,3-4,13-16H2,1-2H3,(H,22,25).
What are the key properties of 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 481.60 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 21368377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).