2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

C20H24N2O5S — CID 110824490

IUPAC2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(OC)c(NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C20H24N2O5S/c1-26-16-8-9-20(27-2)18(13-16)21-14-19(23)15-6-5-7-17(12-15)28(24,25)22-10-3-4-11-22/h5-9,12-13,21H,3-4,10-11,14H2,1-2H3
InChIKeyCOFBXEXXJVLYBY-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.78
Rot. Bonds8

About 2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110824490) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110824490
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(OC)c(NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C20H24N2O5S/c1-26-16-8-9-20(27-2)18(13-16)21-14-19(23)15-6-5-7-17(12-15)28(24,25)22-10-3-4-11-22/h5-9,12-13,21H,3-4,10-11,14H2,1-2H3
InChIKeyCOFBXEXXJVLYBY-UHFFFAOYSA-N
XLogP2.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,5-dimethoxyanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824762
ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825075
3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 9098514
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110829140
2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824502
2,5-dimethoxy-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 30862218
2-(2-fluoroanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824473
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552
N-(2,5-dimethoxyphenyl)-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083617
2-[3-(azepan-1-ylsulfonyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 42996635
N-(2-chloro-4-methoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 60597425
2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824462

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110824490) is 2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is COc1ccc(OC)c(NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1.
What is the InChIKey of 2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is COFBXEXXJVLYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-26-16-8-9-20(27-2)18(13-16)21-14-19(23)15-6-5-7-17(12-15)28(24,25)22-10-3-4-11-22/h5-9,12-13,21H,3-4,10-11,14H2,1-2H3.
What are the key properties of 2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 404.49 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110824490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).