2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C28H32FN3O4S — CID 46767193

IUPAC2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H32FN3O4S/c1-2-36-26-13-11-25(12-14-26)32(37(34,35)27-15-9-24(29)10-16-27)21-28(33)30-19-22-5-7-23(8-6-22)20-31-17-3-4-18-31/h5-16H,2-4,17-21H2,1H3,(H,30,33)
InChIKeyGKLRZJKGQIMPHX-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.33
Rot. Bonds11

About 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46767193) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46767193
Molecular FormulaC28H32FN3O4S
Molecular Weight525.65 g/mol
Exact Mass525.21
IUPAC Name2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H32FN3O4S/c1-2-36-26-13-11-25(12-14-26)32(37(34,35)27-15-9-24(29)10-16-27)21-28(33)30-19-22-5-7-23(8-6-22)20-31-17-3-4-18-31/h5-16H,2-4,17-21H2,1H3,(H,30,33)
InChIKeyGKLRZJKGQIMPHX-UHFFFAOYSA-N
XLogP4.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767062
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 5020790
2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767593
N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30249333
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43894339
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767630
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767174
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 99952343
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30203688
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 30250515
N-benzyl-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 6620763
N-[(4-chlorophenyl)methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 1311358

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46767193) is 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is CCOc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is GKLRZJKGQIMPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-2-36-26-13-11-25(12-14-26)32(37(34,35)27-15-9-24(29)10-16-27)21-28(33)30-19-22-5-7-23(8-6-22)20-31-17-3-4-18-31/h5-16H,2-4,17-21H2,1H3,(H,30,33).
What are the key properties of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 525.65 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46767193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).