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

C25H31N3O7S — CID 3383447

IUPAC[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1
InChIInChI=1S/C25H31N3O7S/c1-33-20-6-4-19(5-7-20)16-25(30)35-18-24(29)26-22-17-21(8-9-23(22)27-10-2-3-11-27)36(31,32)28-12-14-34-15-13-28/h4-9,17H,2-3,10-16,18H2,1H3,(H,26,29)
InChIKeyQYMCWGHGXZHHGG-UHFFFAOYSA-N
MW517.60 g/mol
LogP2.04
Rot. Bonds9

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

[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate (PubChem CID 3383447) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
PubChem CID3383447
Molecular FormulaC25H31N3O7S
Molecular Weight517.60 g/mol
Exact Mass517.19
IUPAC Name[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1
InChIInChI=1S/C25H31N3O7S/c1-33-20-6-4-19(5-7-20)16-25(30)35-18-24(29)26-22-17-21(8-9-23(22)27-10-2-3-11-27)36(31,32)28-12-14-34-15-13-28/h4-9,17H,2-3,10-16,18H2,1H3,(H,26,29)
InChIKeyQYMCWGHGXZHHGG-UHFFFAOYSA-N
XLogP2.04
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methoxyphenyl)acetate?
The IUPAC name of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate (CID 3383447) is [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1.
What is the InChIKey of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is QYMCWGHGXZHHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-33-20-6-4-19(5-7-20)16-25(30)35-18-24(29)26-22-17-21(8-9-23(22)27-10-2-3-11-27)36(31,32)28-12-14-34-15-13-28/h4-9,17H,2-3,10-16,18H2,1H3,(H,26,29).
What are the key properties of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate?
[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 517.60 g/mol, XLogP of 2.04, 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-(4-methoxyphenyl)acetate is sourced from PubChem (CID 3383447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).