5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide

C12H12ClFN2O2S2 — CID 167780318

IUPAC5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide
SMILESN#CC1(NS(=O)(=O)c2cc(Cl)ccc2F)CCCSC1
InChIInChI=1S/C12H12ClFN2O2S2/c13-9-2-3-10(14)11(6-9)20(17,18)16-12(7-15)4-1-5-19-8-12/h2-3,6,16H,1,4-5,8H2
InChIKeyBFFYSAVNEGBCMO-UHFFFAOYSA-N
MW334.83 g/mol
LogP2.55
Rot. Bonds3

About 5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide

5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide (PubChem CID 167780318) has the molecular formula C12H12ClFN2O2S2 and a molecular weight of 334.83 g/mol. Its IUPAC name is 5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide
PubChem CID167780318
Molecular FormulaC12H12ClFN2O2S2
Molecular Weight334.83 g/mol
Exact Mass334.00
IUPAC Name5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide
SMILESN#CC1(NS(=O)(=O)c2cc(Cl)ccc2F)CCCSC1
InChIInChI=1S/C12H12ClFN2O2S2/c13-9-2-3-10(14)11(6-9)20(17,18)16-12(7-15)4-1-5-19-8-12/h2-3,6,16H,1,4-5,8H2
InChIKeyBFFYSAVNEGBCMO-UHFFFAOYSA-N
XLogP2.55
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide (CID 167780318) is 5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide is N#CC1(NS(=O)(=O)c2cc(Cl)ccc2F)CCCSC1.
What is the InChIKey of 5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide?
The InChIKey is BFFYSAVNEGBCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2S2/c13-9-2-3-10(14)11(6-9)20(17,18)16-12(7-15)4-1-5-19-8-12/h2-3,6,16H,1,4-5,8H2.
What are the key properties of 5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide?
5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide has a molecular weight of 334.83 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-cyanothian-3-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 167780318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).