4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide

C11H10BrFN2O2S2 — CID 113431194

IUPAC4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc(Br)c(F)c2)CCSC1
InChIInChI=1S/C11H10BrFN2O2S2/c12-9-2-1-8(5-10(9)13)19(16,17)15-11(6-14)3-4-18-7-11/h1-2,5,15H,3-4,7H2
InChIKeyCGIVVVIMFVYPGD-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.27
Rot. Bonds3

About 4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide

4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide (PubChem CID 113431194) has the molecular formula C11H10BrFN2O2S2 and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide
PubChem CID113431194
Molecular FormulaC11H10BrFN2O2S2
Molecular Weight365.25 g/mol
Exact Mass363.94
IUPAC Name4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc(Br)c(F)c2)CCSC1
InChIInChI=1S/C11H10BrFN2O2S2/c12-9-2-1-8(5-10(9)13)19(16,17)15-11(6-14)3-4-18-7-11/h1-2,5,15H,3-4,7H2
InChIKeyCGIVVVIMFVYPGD-UHFFFAOYSA-N
XLogP2.27
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide
CID 79996111
5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide
CID 167780318
N-[1-(aminomethyl)cyclopentyl]-4-bromo-3-fluorobenzenesulfonamide
CID 103828999
1-[(4-bromo-3-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 103862710
3-bromo-N-(1-cyanocyclooctyl)benzenesulfonamide
CID 61124967
2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
CID 54877568
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 103834264
4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 103737613
N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide
CID 100631339
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570
4-chloro-N-(1-cyanocyclopropyl)-3-nitrobenzenesulfonamide
CID 169258111
N-(1-cyanocyclopropyl)-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 84599411

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide (CID 113431194) is 4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide is N#CC1(NS(=O)(=O)c2ccc(Br)c(F)c2)CCSC1.
What is the InChIKey of 4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide?
The InChIKey is CGIVVVIMFVYPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O2S2/c12-9-2-1-8(5-10(9)13)19(16,17)15-11(6-14)3-4-18-7-11/h1-2,5,15H,3-4,7H2.
What are the key properties of 4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide?
4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide has a molecular weight of 365.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-cyanothiolan-3-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 113431194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).