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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Related Compounds

2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
CID 89142687
2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 25196577
2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25196576
[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid
CID 90744428
1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 25196692
N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide
CID 25196125
2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 87600343
2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 143767543
[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methylurea
CID 74406521
1-[[1-cyano-4-[(2,5-dimethoxyphenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(2-methoxyethyl)urea
CID 76641173
2,5-dibromo-N-(3-methoxycyclobutyl)benzenesulfonamide
CID 113431371
(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 68851572

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).