[2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C19H19BrN2O5S — CID 2553780

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C19H19BrN2O5S/c20-15-4-3-5-16(12-15)21-18(23)13-27-19(24)14-6-8-17(9-7-14)28(25,26)22-10-1-2-11-22/h3-9,12H,1-2,10-11,13H2,(H,21,23)
InChIKeyKELHWSRQVRBGCG-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.03
Rot. Bonds6

About [2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553780) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553780
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C19H19BrN2O5S/c20-15-4-3-5-16(12-15)21-18(23)13-27-19(24)14-6-8-17(9-7-14)28(25,26)22-10-1-2-11-22/h3-9,12H,1-2,10-11,13H2,(H,21,23)
InChIKeyKELHWSRQVRBGCG-UHFFFAOYSA-N
XLogP3.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553780) is [2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is KELHWSRQVRBGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c20-15-4-3-5-16(12-15)21-18(23)13-27-19(24)14-6-8-17(9-7-14)28(25,26)22-10-1-2-11-22/h3-9,12H,1-2,10-11,13H2,(H,21,23).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 467.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).