[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C23H28N2O5S — CID 3952415

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-3-17-8-7-9-18(4-2)22(17)24-21(26)16-30-23(27)19-10-12-20(13-11-19)31(28,29)25-14-5-6-15-25/h7-13H,3-6,14-16H2,1-2H3,(H,24,26)
InChIKeyHDQCRBOEXREBTA-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.39
Rot. Bonds8

About [2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3952415) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3952415
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-3-17-8-7-9-18(4-2)22(17)24-21(26)16-30-23(27)19-10-12-20(13-11-19)31(28,29)25-14-5-6-15-25/h7-13H,3-6,14-16H2,1-2H3,(H,24,26)
InChIKeyHDQCRBOEXREBTA-UHFFFAOYSA-N
XLogP3.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432684
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 35573931
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 55398874
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4856368
N-(2,6-diethylphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126397479

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 3952415) is [2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is HDQCRBOEXREBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-17-8-7-9-18(4-2)22(17)24-21(26)16-30-23(27)19-10-12-20(13-11-19)31(28,29)25-14-5-6-15-25/h7-13H,3-6,14-16H2,1-2H3,(H,24,26).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 444.55 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3952415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).