2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide

C13H16Br2N2O3S — CID 60629358

IUPAC2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1cc(Br)ccc1Br)N1CCCC1
InChIInChI=1S/C13H16Br2N2O3S/c14-10-3-4-11(15)12(9-10)21(19,20)16-6-5-13(18)17-7-1-2-8-17/h3-4,9,16H,1-2,5-8H2
InChIKeySPWNDKCOLFTYNH-UHFFFAOYSA-N
MW440.16 g/mol
LogP2.50
Rot. Bonds5

About 2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide

2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 60629358) has the molecular formula C13H16Br2N2O3S and a molecular weight of 440.16 g/mol. Its IUPAC name is 2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID60629358
Molecular FormulaC13H16Br2N2O3S
Molecular Weight440.16 g/mol
Exact Mass437.92
IUPAC Name2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1cc(Br)ccc1Br)N1CCCC1
InChIInChI=1S/C13H16Br2N2O3S/c14-10-3-4-11(15)12(9-10)21(19,20)16-6-5-13(18)17-7-1-2-8-17/h3-4,9,16H,1-2,5-8H2
InChIKeySPWNDKCOLFTYNH-UHFFFAOYSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.16
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
ethyl 3-[(2,5-dibromophenyl)sulfonylamino]propanoate
CID 60643187
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 115671903
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
3-[(2,5-dibromophenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 26086022
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9314922
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830900
2-methyl-5-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 55873372
3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 78953522
2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47350573
2,4-dibromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 61059343

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 60629358) is 2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide is O=C(CCNS(=O)(=O)c1cc(Br)ccc1Br)N1CCCC1.
What is the InChIKey of 2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is SPWNDKCOLFTYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3S/c14-10-3-4-11(15)12(9-10)21(19,20)16-6-5-13(18)17-7-1-2-8-17/h3-4,9,16H,1-2,5-8H2.
What are the key properties of 2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 440.16 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 60629358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).