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

C20H22N2O5S — CID 2509221

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15-7-9-17(10-8-15)21-19(23)14-27-20(24)16-5-4-6-18(13-16)28(25,26)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H,21,23)
InChIKeyQGLNOHOLHSPHOZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.58
Rot. Bonds6

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

[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2509221) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2509221
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15-7-9-17(10-8-15)21-19(23)14-27-20(24)16-5-4-6-18(13-16)28(25,26)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H,21,23)
InChIKeyQGLNOHOLHSPHOZ-UHFFFAOYSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545175
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methoxybenzoate
CID 18776815
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2508862
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802697
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2509221) is [2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is QGLNOHOLHSPHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-15-7-9-17(10-8-15)21-19(23)14-27-20(24)16-5-4-6-18(13-16)28(25,26)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H,21,23).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 402.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2509221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).