2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide

C16H18Br2N4O2S — CID 25196576

IUPAC2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESC#CCN(C)C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N
InChIInChI=1S/C16H18Br2N4O2S/c1-3-6-21(2)10-14-8-13(9-22(14)11-19)20-25(23,24)16-7-12(17)4-5-15(16)18/h1,4-5,7,13-14,20H,6,8-10H2,2H3/t13-,14-/m1/s1
InChIKeyOMWGBGVPJOMEIU-ZIAGYGMSSA-N
MW490.22 g/mol
LogP1.98
Rot. Bonds6

About 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide

2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 25196576) has the molecular formula C16H18Br2N4O2S and a molecular weight of 490.22 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID25196576
Molecular FormulaC16H18Br2N4O2S
Molecular Weight490.22 g/mol
Exact Mass487.95
IUPAC Name2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESC#CCN(C)C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N
InChIInChI=1S/C16H18Br2N4O2S/c1-3-6-21(2)10-14-8-13(9-22(14)11-19)20-25(23,24)16-7-12(17)4-5-15(16)18/h1,4-5,7,13-14,20H,6,8-10H2,2H3/t13-,14-/m1/s1
InChIKeyOMWGBGVPJOMEIU-ZIAGYGMSSA-N
XLogP1.98
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid
CID 90744428
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-[[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-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
CID 89142687
2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 76641268
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-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 143767543
(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 68851572
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70963376
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 86635167
2,5-dibromo-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 60664808

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 25196576) is 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide is C#CCN(C)C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N.
What is the InChIKey of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is OMWGBGVPJOMEIU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H18Br2N4O2S/c1-3-6-21(2)10-14-8-13(9-22(14)11-19)20-25(23,24)16-7-12(17)4-5-15(16)18/h1,4-5,7,13-14,20H,6,8-10H2,2H3/t13-,14-/m1/s1.
What are the key properties of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 490.22 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 25196576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).