[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate

C24H28ClN3O6S — CID 4235012

IUPAC[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C24H28ClN3O6S/c25-19-5-3-18(4-6-19)15-24(30)34-17-23(29)26-21-16-20(7-8-22(21)27-9-1-2-10-27)35(31,32)28-11-13-33-14-12-28/h3-8,16H,1-2,9-15,17H2,(H,26,29)
InChIKeyRBNREHOLUDWYBB-UHFFFAOYSA-N
MW522.02 g/mol
LogP2.69
Rot. Bonds8

About [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate

[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate (PubChem CID 4235012) has the molecular formula C24H28ClN3O6S and a molecular weight of 522.02 g/mol. Its IUPAC name is [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
PubChem CID4235012
Molecular FormulaC24H28ClN3O6S
Molecular Weight522.02 g/mol
Exact Mass521.14
IUPAC Name[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C24H28ClN3O6S/c25-19-5-3-18(4-6-19)15-24(30)34-17-23(29)26-21-16-20(7-8-22(21)27-9-1-2-10-27)35(31,32)28-11-13-33-14-12-28/h3-8,16H,1-2,9-15,17H2,(H,26,29)
InChIKeyRBNREHOLUDWYBB-UHFFFAOYSA-N
XLogP2.69
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate (CID 4235012) is [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate is O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1.
What is the InChIKey of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The InChIKey is RBNREHOLUDWYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O6S/c25-19-5-3-18(4-6-19)15-24(30)34-17-23(29)26-21-16-20(7-8-22(21)27-9-1-2-10-27)35(31,32)28-11-13-33-14-12-28/h3-8,16H,1-2,9-15,17H2,(H,26,29).
What are the key properties of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate?
[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate has a molecular weight of 522.02 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 4235012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).