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

C23H26BrN3O6S — CID 3533798

IUPAC[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C23H26BrN3O6S/c24-19-6-2-1-5-18(19)23(29)33-16-22(28)25-20-15-17(7-8-21(20)26-9-3-4-10-26)34(30,31)27-11-13-32-14-12-27/h1-2,5-8,15H,3-4,9-14,16H2,(H,25,28)
InChIKeyDNJNOZAPZYSGHT-UHFFFAOYSA-N
MW552.45 g/mol
LogP2.87
Rot. Bonds7

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

[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate (PubChem CID 3533798) has the molecular formula C23H26BrN3O6S and a molecular weight of 552.45 g/mol. Its IUPAC name is [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate
PubChem CID3533798
Molecular FormulaC23H26BrN3O6S
Molecular Weight552.45 g/mol
Exact Mass551.07
IUPAC Name[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C23H26BrN3O6S/c24-19-6-2-1-5-18(19)23(29)33-16-22(28)25-20-15-17(7-8-21(20)26-9-3-4-10-26)34(30,31)27-11-13-32-14-12-27/h1-2,5-8,15H,3-4,9-14,16H2,(H,25,28)
InChIKeyDNJNOZAPZYSGHT-UHFFFAOYSA-N
XLogP2.87
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.45
LogP ≤ 52.87
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-bromobenzoate?
The IUPAC name of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate (CID 3533798) is [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate is O=C(COC(=O)c1ccccc1Br)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1.
What is the InChIKey of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate?
The InChIKey is DNJNOZAPZYSGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O6S/c24-19-6-2-1-5-18(19)23(29)33-16-22(28)25-20-15-17(7-8-21(20)26-9-3-4-10-26)34(30,31)27-11-13-32-14-12-27/h1-2,5-8,15H,3-4,9-14,16H2,(H,25,28).
What are the key properties of [2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate?
[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate has a molecular weight of 552.45 g/mol, XLogP of 2.87, 7 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-bromobenzoate is sourced from PubChem (CID 3533798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).