2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide

C28H33N3O6S — CID 100502251

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H33N3O6S/c1-4-37-24-13-11-23(12-14-24)31(38(33,34)25-15-16-26(35-2)27(19-25)36-3)20-28(32)29-21-7-9-22(10-8-21)30-17-5-6-18-30/h7-16,19H,4-6,17-18,20H2,1-3H3,(H,29,32)
InChIKeyUOFHPWJSOWEMTR-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.54
Rot. Bonds11

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 100502251) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID100502251
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H33N3O6S/c1-4-37-24-13-11-23(12-14-24)31(38(33,34)25-15-16-26(35-2)27(19-25)36-3)20-28(32)29-21-7-9-22(10-8-21)30-17-5-6-18-30/h7-16,19H,4-6,17-18,20H2,1-3H3,(H,29,32)
InChIKeyUOFHPWJSOWEMTR-UHFFFAOYSA-N
XLogP4.54
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-ethoxyphenyl)acetamide
CID 53280603
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502060
methyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 2958057
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(3,4-dimethylphenyl)acetamide
CID 53280565
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 126033400
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53279448
2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100501567
N-[4-(cyanomethyl)phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1278436
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(3-methoxyphenyl)acetamide
CID 53280585
methyl 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetate
CID 1311116
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 1129944
N-cyclopentyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 2927933

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 100502251) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide is CCOc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is UOFHPWJSOWEMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-4-37-24-13-11-23(12-14-24)31(38(33,34)25-15-16-26(35-2)27(19-25)36-3)20-28(32)29-21-7-9-22(10-8-21)30-17-5-6-18-30/h7-16,19H,4-6,17-18,20H2,1-3H3,(H,29,32).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 539.65 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 100502251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).