[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate

C23H27N3O9S2 — CID 3970101

IUPAC[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H27N3O9S2/c27-21-8-7-19(37(32,33)25-9-1-2-10-25)15-20(21)23(29)35-16-22(28)24-17-3-5-18(6-4-17)36(30,31)26-11-13-34-14-12-26/h3-8,15,27H,1-2,9-14,16H2,(H,24,28)
InChIKeyQWJPWZFRYMAAFU-UHFFFAOYSA-N
MW553.62 g/mol
LogP0.99
Rot. Bonds8

About [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate

[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3970101) has the molecular formula C23H27N3O9S2 and a molecular weight of 553.62 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3970101
Molecular FormulaC23H27N3O9S2
Molecular Weight553.62 g/mol
Exact Mass553.12
IUPAC Name[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H27N3O9S2/c27-21-8-7-19(37(32,33)25-9-1-2-10-25)15-20(21)23(29)35-16-22(28)24-17-3-5-18(6-4-17)36(30,31)26-11-13-34-14-12-26/h3-8,15,27H,1-2,9-14,16H2,(H,24,28)
InChIKeyQWJPWZFRYMAAFU-UHFFFAOYSA-N
XLogP0.99
TPSA159.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3586596
(2-morpholin-4-yl-2-oxoethyl) 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 23798235
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 16540356
[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346749
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate
CID 2611743
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 4079305
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966286
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717653
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-aminonaphthalene-2-carboxylate
CID 23828494
[2-(4-iodoanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2353513
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2391025

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (CID 3970101) is [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is QWJPWZFRYMAAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O9S2/c27-21-8-7-19(37(32,33)25-9-1-2-10-25)15-20(21)23(29)35-16-22(28)24-17-3-5-18(6-4-17)36(30,31)26-11-13-34-14-12-26/h3-8,15,27H,1-2,9-14,16H2,(H,24,28).
What are the key properties of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 553.62 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3970101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).