2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide

C19H19Br2N3O4S — CID 76641268

IUPAC2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(OCC2CC(NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)cc1
InChIInChI=1S/C19H19Br2N3O4S/c1-27-16-3-5-17(6-4-16)28-11-15-9-14(10-24(15)12-22)23-29(25,26)19-8-13(20)2-7-18(19)21/h2-8,14-15,23H,9-11H2,1H3
InChIKeyUYLVMEAAYUVNDQ-UHFFFAOYSA-N
MW545.25 g/mol
LogP3.50
Rot. Bonds7

About 2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide

2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 76641268) has the molecular formula C19H19Br2N3O4S and a molecular weight of 545.25 g/mol. Its IUPAC name is 2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID76641268
Molecular FormulaC19H19Br2N3O4S
Molecular Weight545.25 g/mol
Exact Mass542.95
IUPAC Name2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(OCC2CC(NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)cc1
InChIInChI=1S/C19H19Br2N3O4S/c1-27-16-3-5-17(6-4-16)28-11-15-9-14(10-24(15)12-22)23-29(25,26)19-8-13(20)2-7-18(19)21/h2-8,14-15,23H,9-11H2,1H3
InChIKeyUYLVMEAAYUVNDQ-UHFFFAOYSA-N
XLogP3.50
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 76641268) is 2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide is COc1ccc(OCC2CC(NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)cc1.
What is the InChIKey of 2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is UYLVMEAAYUVNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N3O4S/c1-27-16-3-5-17(6-4-16)28-11-15-9-14(10-24(15)12-22)23-29(25,26)19-8-13(20)2-7-18(19)21/h2-8,14-15,23H,9-11H2,1H3.
What are the key properties of 2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide?
2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 545.25 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 76641268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).