2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide

C16H20Br2N4O2S — CID 25196577

IUPAC2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide
SMILESN#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CN1CCCC1
InChIInChI=1S/C16H20Br2N4O2S/c17-12-3-4-15(18)16(7-12)25(23,24)20-13-8-14(22(9-13)11-19)10-21-5-1-2-6-21/h3-4,7,13-14,20H,1-2,5-6,8-10H2/t13-,14-/m1/s1
InChIKeyPZXPYKUUCVPYFX-ZIAGYGMSSA-N
MW492.24 g/mol
LogP2.51
Rot. Bonds5

About 2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide

2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 25196577) has the molecular formula C16H20Br2N4O2S and a molecular weight of 492.24 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide
PubChem CID25196577
Molecular FormulaC16H20Br2N4O2S
Molecular Weight492.24 g/mol
Exact Mass489.97
IUPAC Name2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide
SMILESN#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CN1CCCC1
InChIInChI=1S/C16H20Br2N4O2S/c17-12-3-4-15(18)16(7-12)25(23,24)20-13-8-14(22(9-13)11-19)10-21-5-1-2-6-21/h3-4,7,13-14,20H,1-2,5-6,8-10H2/t13-,14-/m1/s1
InChIKeyPZXPYKUUCVPYFX-ZIAGYGMSSA-N
XLogP2.51
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25196576
2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 76641268
2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
CID 89142687
[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid
CID 90744428
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
1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 25196692
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
2,5-dibromo-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 60664808
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70963376
2,5-dibromo-N-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 95400193

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide (CID 25196577) is 2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide is N#CN1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CN1CCCC1.
What is the InChIKey of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is PZXPYKUUCVPYFX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20Br2N4O2S/c17-12-3-4-15(18)16(7-12)25(23,24)20-13-8-14(22(9-13)11-19)10-21-5-1-2-6-21/h3-4,7,13-14,20H,1-2,5-6,8-10H2/t13-,14-/m1/s1.
What are the key properties of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide?
2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 492.24 g/mol, XLogP of 2.51, 5 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-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 25196577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).