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

C23H26ClN3O9S2 — CID 4690074

IUPAC[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C23H26ClN3O9S2/c24-19-5-3-17(38(33,34)26-7-1-2-8-26)14-20(19)25-22(29)15-36-23(30)18-13-16(4-6-21(18)28)37(31,32)27-9-11-35-12-10-27/h3-6,13-14,28H,1-2,7-12,15H2,(H,25,29)
InChIKeyRQJKSTXMPJXFRY-UHFFFAOYSA-N
MW588.06 g/mol
LogP1.65
Rot. Bonds8

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

[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 4690074) has the molecular formula C23H26ClN3O9S2 and a molecular weight of 588.06 g/mol. Its IUPAC name is [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
PubChem CID4690074
Molecular FormulaC23H26ClN3O9S2
Molecular Weight588.06 g/mol
Exact Mass587.08
IUPAC Name[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C23H26ClN3O9S2/c24-19-5-3-17(38(33,34)26-7-1-2-8-26)14-20(19)25-22(29)15-36-23(30)18-13-16(4-6-21(18)28)37(31,32)27-9-11-35-12-10-27/h3-6,13-14,28H,1-2,7-12,15H2,(H,25,29)
InChIKeyRQJKSTXMPJXFRY-UHFFFAOYSA-N
XLogP1.65
TPSA159.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.06
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate (CID 4690074) is [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RQJKSTXMPJXFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O9S2/c24-19-5-3-17(38(33,34)26-7-1-2-8-26)14-20(19)25-22(29)15-36-23(30)18-13-16(4-6-21(18)28)37(31,32)27-9-11-35-12-10-27/h3-6,13-14,28H,1-2,7-12,15H2,(H,25,29).
What are the key properties of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate?
[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 588.06 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4690074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).