5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide

C12H12BrF2N3O2S — CID 76641278

IUPAC5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2cc(Br)c(F)cc2F)CN1C#N
InChIInChI=1S/C12H12BrF2N3O2S/c1-7-2-8(5-18(7)6-16)17-21(19,20)12-3-9(13)10(14)4-11(12)15/h3-4,7-8,17H,2,5H2,1H3
InChIKeyFVONEDBDODULDZ-UHFFFAOYSA-N
MW380.21 g/mol
LogP1.95
Rot. Bonds3

About 5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide

5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide (PubChem CID 76641278) has the molecular formula C12H12BrF2N3O2S and a molecular weight of 380.21 g/mol. Its IUPAC name is 5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide
PubChem CID76641278
Molecular FormulaC12H12BrF2N3O2S
Molecular Weight380.21 g/mol
Exact Mass378.98
IUPAC Name5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2cc(Br)c(F)cc2F)CN1C#N
InChIInChI=1S/C12H12BrF2N3O2S/c1-7-2-8(5-18(7)6-16)17-21(19,20)12-3-9(13)10(14)4-11(12)15/h3-4,7-8,17H,2,5H2,1H3
InChIKeyFVONEDBDODULDZ-UHFFFAOYSA-N
XLogP1.95
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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
5-bromo-2,4-difluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 166174754
[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid
CID 90744428
2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
CID 25196460
1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 25196692
tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 166174761
2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 25196577
N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide
CID 25196125
4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline
CID 106491880
N-(5-bromo-2,4-difluorophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 102852892
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-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25196576

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide?
The IUPAC name of 5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide (CID 76641278) is 5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide is CC1CC(NS(=O)(=O)c2cc(Br)c(F)cc2F)CN1C#N.
What is the InChIKey of 5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide?
The InChIKey is FVONEDBDODULDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3O2S/c1-7-2-8(5-18(7)6-16)17-21(19,20)12-3-9(13)10(14)4-11(12)15/h3-4,7-8,17H,2,5H2,1H3.
What are the key properties of 5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide?
5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide has a molecular weight of 380.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 76641278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).