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

C14H17Br2N3O2S — CID 89142687

IUPAC2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)[C@H]1CC(NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N
InChIInChI=1S/C14H17Br2N3O2S/c1-9(2)13-6-11(7-19(13)8-17)18-22(20,21)14-5-10(15)3-4-12(14)16/h3-5,9,11,13,18H,6-7H2,1-2H3/t11?,13-/m1/s1
InChIKeyMCYVFOZFBRUCPQ-GLGOKHISSA-N
MW451.18 g/mol
LogP3.07
Rot. Bonds4

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

2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide (PubChem CID 89142687) has the molecular formula C14H17Br2N3O2S and a molecular weight of 451.18 g/mol. Its IUPAC name is 2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
PubChem CID89142687
Molecular FormulaC14H17Br2N3O2S
Molecular Weight451.18 g/mol
Exact Mass448.94
IUPAC Name2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)[C@H]1CC(NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N
InChIInChI=1S/C14H17Br2N3O2S/c1-9(2)13-6-11(7-19(13)8-17)18-22(20,21)14-5-10(15)3-4-12(14)16/h3-5,9,11,13,18H,6-7H2,1-2H3/t11?,13-/m1/s1
InChIKeyMCYVFOZFBRUCPQ-GLGOKHISSA-N
XLogP3.07
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.18
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 76641268
2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 25196577
2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
CID 25196460
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
2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 143767543
N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide
CID 25196125
2,5-dibromo-N-(3-methoxycyclobutyl)benzenesulfonamide
CID 113431371
5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide
CID 76641278
(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 68851572
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

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide (CID 89142687) is 2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide is CC(C)[C@H]1CC(NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N.
What is the InChIKey of 2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is MCYVFOZFBRUCPQ-GLGOKHISSA-N. The full InChI is InChI=1S/C14H17Br2N3O2S/c1-9(2)13-6-11(7-19(13)8-17)18-22(20,21)14-5-10(15)3-4-12(14)16/h3-5,9,11,13,18H,6-7H2,1-2H3/t11?,13-/m1/s1.
What are the key properties of 2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide?
2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 451.18 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 89142687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).