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

C21H27N3O3S — CID 100502302

IUPAC2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCCc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27N3O3S/c1-3-17-6-10-20(11-7-17)24(28(2,26)27)16-21(25)22-18-8-12-19(13-9-18)23-14-4-5-15-23/h6-13H,3-5,14-16H2,1-2H3,(H,22,25)
InChIKeyHXKCTEIDUXKSSJ-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.25
Rot. Bonds7

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

2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 100502302) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID100502302
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCCc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27N3O3S/c1-3-17-6-10-20(11-7-17)24(28(2,26)27)16-21(25)22-18-8-12-19(13-9-18)23-14-4-5-15-23/h6-13H,3-5,14-16H2,1-2H3,(H,22,25)
InChIKeyHXKCTEIDUXKSSJ-UHFFFAOYSA-N
XLogP3.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100501567
N-[4-(dimethylamino)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 113154194
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502718
2-(4-ethyl-N-methylsulfonylanilino)-N-phenylacetamide
CID 951908
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113156289
4-(4-ethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100524022
2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 23792597
2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)-N-prop-2-enylacetamide
CID 113156254
N-benzyl-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113156273

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 100502302) is 2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide is CCc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is HXKCTEIDUXKSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-17-6-10-20(11-7-17)24(28(2,26)27)16-21(25)22-18-8-12-19(13-9-18)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-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 100502302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).