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

C30H33N3O6S — CID 4666759

IUPAC[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C30H33N3O6S/c34-29(22-39-30(35)26-11-5-4-10-24(26)20-23-8-2-1-3-9-23)31-27-21-25(12-13-28(27)32-14-6-7-15-32)40(36,37)33-16-18-38-19-17-33/h1-5,8-13,21H,6-7,14-20,22H2,(H,31,34)
InChIKeyXQASIQMISHMZEW-UHFFFAOYSA-N
MW563.68 g/mol
LogP3.69
Rot. Bonds9

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

[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate (PubChem CID 4666759) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate
PubChem CID4666759
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Name[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C30H33N3O6S/c34-29(22-39-30(35)26-11-5-4-10-24(26)20-23-8-2-1-3-9-23)31-27-21-25(12-13-28(27)32-14-6-7-15-32)40(36,37)33-16-18-38-19-17-33/h1-5,8-13,21H,6-7,14-20,22H2,(H,31,34)
InChIKeyXQASIQMISHMZEW-UHFFFAOYSA-N
XLogP3.69
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 5216601
[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 3918520
[2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 5146120
2-(2-chlorophenoxy)-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 16546072
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-phenoxyacetamide
CID 16552445
[2-(2,6-dichloroanilino)-2-oxoethyl] 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 4211153
2-chloro-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 5092221
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(4-phenylphenyl)acetamide
CID 4849659
2-(2,3-dimethylphenoxy)-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 24687416
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)butanamide
CID 4296426
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 4637199
ethyl 4-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylanilino)-4-oxobutanoate
CID 4005240

Frequently Asked Questions

What is the IUPAC name of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate (CID 4666759) is [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate is O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1.
What is the InChIKey of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is XQASIQMISHMZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c34-29(22-39-30(35)26-11-5-4-10-24(26)20-23-8-2-1-3-9-23)31-27-21-25(12-13-28(27)32-14-6-7-15-32)40(36,37)33-16-18-38-19-17-33/h1-5,8-13,21H,6-7,14-20,22H2,(H,31,34).
What are the key properties of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate?
[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 563.68 g/mol, XLogP of 3.69, 9 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-benzylbenzoate is sourced from PubChem (CID 4666759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).