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

C29H31N3O7S — CID 5216601

IUPAC[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate
SMILESO=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C29H31N3O7S/c33-28(21-38-29(34)24-10-4-5-11-27(24)39-22-8-2-1-3-9-22)30-25-20-23(12-13-26(25)31-14-6-7-15-31)40(35,36)32-16-18-37-19-17-32/h1-5,8-13,20H,6-7,14-19,21H2,(H,30,33)
InChIKeyMGUZXPKUOABZRG-UHFFFAOYSA-N
MW565.65 g/mol
LogP3.90
Rot. Bonds9

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

[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate (PubChem CID 5216601) has the molecular formula C29H31N3O7S and a molecular weight of 565.65 g/mol. Its IUPAC name is [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate.

Molecular Properties

Compound Name[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate
PubChem CID5216601
Molecular FormulaC29H31N3O7S
Molecular Weight565.65 g/mol
Exact Mass565.19
IUPAC Name[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate
SMILESO=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C29H31N3O7S/c33-28(21-38-29(34)24-10-4-5-11-27(24)39-22-8-2-1-3-9-22)30-25-20-23(12-13-26(25)31-14-6-7-15-31)40(35,36)32-16-18-37-19-17-32/h1-5,8-13,20H,6-7,14-19,21H2,(H,30,33)
InChIKeyMGUZXPKUOABZRG-UHFFFAOYSA-N
XLogP3.90
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 4666759
[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-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2365859
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-phenoxybenzoate
CID 2346206
[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 3918520
[2-(2,6-dichloroanilino)-2-oxoethyl] 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 4211153
2-(2,3-dimethylphenoxy)-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 24687416
2-chloro-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 5092221
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)butanamide
CID 4296426
2-(4-fluorophenoxy)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 16552442

Frequently Asked Questions

What is the IUPAC name of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate?
The IUPAC name of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate (CID 5216601) is [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate.
What is the SMILES notation for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate?
The canonical SMILES for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate is O=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1.
What is the InChIKey of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate?
The InChIKey is MGUZXPKUOABZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7S/c33-28(21-38-29(34)24-10-4-5-11-27(24)39-22-8-2-1-3-9-22)30-25-20-23(12-13-26(25)31-14-6-7-15-31)40(35,36)32-16-18-37-19-17-32/h1-5,8-13,20H,6-7,14-19,21H2,(H,30,33).
What are the key properties of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate?
[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate has a molecular weight of 565.65 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate is sourced from PubChem (CID 5216601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).