[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C22H24N2O7S — CID 4675674

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H24N2O7S/c1-15(25)16-6-5-7-18(12-16)23-21(26)14-31-22(27)17-8-9-19(30-2)20(13-17)32(28,29)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,23,26)
InChIKeyOYAFBPPVYHJWNQ-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.48
Rot. Bonds8

About [2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 4675674) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID4675674
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C22H24N2O7S/c1-15(25)16-6-5-7-18(12-16)23-21(26)14-31-22(27)17-8-9-19(30-2)20(13-17)32(28,29)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,23,26)
InChIKeyOYAFBPPVYHJWNQ-UHFFFAOYSA-N
XLogP2.48
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305639
[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596432
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596385
[2-(3-ethylanilino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42971588
[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509340
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509213
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513890
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509137
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 4675674) is [2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is OYAFBPPVYHJWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-15(25)16-6-5-7-18(12-16)23-21(26)14-31-22(27)17-8-9-19(30-2)20(13-17)32(28,29)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,23,26).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 460.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4675674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).