2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone

C16H21BrN2O4S — CID 168940577

IUPAC2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone
SMILESO=C(CS(=O)(=O)c1ccc(N2CCCC2)c(Br)c1)N1CCOCC1
InChIInChI=1S/C16H21BrN2O4S/c17-14-11-13(3-4-15(14)18-5-1-2-6-18)24(21,22)12-16(20)19-7-9-23-10-8-19/h3-4,11H,1-2,5-10,12H2
InChIKeyMLIAXFTYXIOQJL-UHFFFAOYSA-N
MW417.33 g/mol
LogP1.68
Rot. Bonds4

About 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone

2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone (PubChem CID 168940577) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone
PubChem CID168940577
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Name2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone
SMILESO=C(CS(=O)(=O)c1ccc(N2CCCC2)c(Br)c1)N1CCOCC1
InChIInChI=1S/C16H21BrN2O4S/c17-14-11-13(3-4-15(14)18-5-1-2-6-18)24(21,22)12-16(20)19-7-9-23-10-8-19/h3-4,11H,1-2,5-10,12H2
InChIKeyMLIAXFTYXIOQJL-UHFFFAOYSA-N
XLogP1.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone?
The IUPAC name of 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone (CID 168940577) is 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone is O=C(CS(=O)(=O)c1ccc(N2CCCC2)c(Br)c1)N1CCOCC1.
What is the InChIKey of 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone?
The InChIKey is MLIAXFTYXIOQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c17-14-11-13(3-4-15(14)18-5-1-2-6-18)24(21,22)12-16(20)19-7-9-23-10-8-19/h3-4,11H,1-2,5-10,12H2.
What are the key properties of 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone?
2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone has a molecular weight of 417.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-pyrrolidin-1-ylphenyl)sulfonyl-1-morpholin-4-ylethanone is sourced from PubChem (CID 168940577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).