2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide

C21H27N3O4S — CID 100501567

IUPAC2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-3-28-20-12-10-19(11-13-20)24(29(2,26)27)16-21(25)22-17-6-8-18(9-7-17)23-14-4-5-15-23/h6-13H,3-5,14-16H2,1-2H3,(H,22,25)
InChIKeyRXDGHPYPUKIILG-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.09
Rot. Bonds8

About 2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 100501567) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID100501567
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-3-28-20-12-10-19(11-13-20)24(29(2,26)27)16-21(25)22-17-6-8-18(9-7-17)23-14-4-5-15-23/h6-13H,3-5,14-16H2,1-2H3,(H,22,25)
InChIKeyRXDGHPYPUKIILG-UHFFFAOYSA-N
XLogP3.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502718
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502302
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502060
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100510867
2-(N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509930
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502251
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100516065
2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 23792597
N-(4-ethoxyphenyl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30260152
2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 1362820
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519657
ethyl 4-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361320

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 100501567) is 2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide is CCOc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is RXDGHPYPUKIILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-28-20-12-10-19(11-13-20)24(29(2,26)27)16-21(25)22-17-6-8-18(9-7-17)23-14-4-5-15-23/h6-13H,3-5,14-16H2,1-2H3,(H,22,25).
What are the key properties of 2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 417.53 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 100501567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).