4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide

C17H22BrN3O4S — CID 20581126

IUPAC4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide
SMILESO=C(CN1CCCC(NS(=O)(=O)c2ccc(Br)cc2)C1=O)N1CCCC1
InChIInChI=1S/C17H22BrN3O4S/c18-13-5-7-14(8-6-13)26(24,25)19-15-4-3-11-21(17(15)23)12-16(22)20-9-1-2-10-20/h5-8,15,19H,1-4,9-12H2
InChIKeyBJLQOMYICWNUJR-UHFFFAOYSA-N
MW444.35 g/mol
LogP1.34
Rot. Bonds5

About 4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide

4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide (PubChem CID 20581126) has the molecular formula C17H22BrN3O4S and a molecular weight of 444.35 g/mol. Its IUPAC name is 4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide
PubChem CID20581126
Molecular FormulaC17H22BrN3O4S
Molecular Weight444.35 g/mol
Exact Mass443.05
IUPAC Name4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide
SMILESO=C(CN1CCCC(NS(=O)(=O)c2ccc(Br)cc2)C1=O)N1CCCC1
InChIInChI=1S/C17H22BrN3O4S/c18-13-5-7-14(8-6-13)26(24,25)19-15-4-3-11-21(17(15)23)12-16(22)20-9-1-2-10-20/h5-8,15,19H,1-4,9-12H2
InChIKeyBJLQOMYICWNUJR-UHFFFAOYSA-N
XLogP1.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide (CID 20581126) is 4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide is O=C(CN1CCCC(NS(=O)(=O)c2ccc(Br)cc2)C1=O)N1CCCC1.
What is the InChIKey of 4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide?
The InChIKey is BJLQOMYICWNUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O4S/c18-13-5-7-14(8-6-13)26(24,25)19-15-4-3-11-21(17(15)23)12-16(22)20-9-1-2-10-20/h5-8,15,19H,1-4,9-12H2.
What are the key properties of 4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide?
4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide has a molecular weight of 444.35 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 20581126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).