N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide

C13H15FN2O2S2 — CID 167745470

IUPACN-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCSC1(C(C#N)N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H15FN2O2S2/c1-16(12(9-15)13(19-2)7-8-13)20(17,18)11-5-3-10(14)4-6-11/h3-6,12H,7-8H2,1-2H3
InChIKeyOORNGOKNFQPHJV-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.23
Rot. Bonds5

About N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide

N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 167745470) has the molecular formula C13H15FN2O2S2 and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID167745470
Molecular FormulaC13H15FN2O2S2
Molecular Weight314.41 g/mol
Exact Mass314.06
IUPAC NameN-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCSC1(C(C#N)N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H15FN2O2S2/c1-16(12(9-15)13(19-2)7-8-13)20(17,18)11-5-3-10(14)4-6-11/h3-6,12H,7-8H2,1-2H3
InChIKeyOORNGOKNFQPHJV-UHFFFAOYSA-N
XLogP2.23
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide (CID 167745470) is N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide is CSC1(C(C#N)N(C)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is OORNGOKNFQPHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S2/c1-16(12(9-15)13(19-2)7-8-13)20(17,18)11-5-3-10(14)4-6-11/h3-6,12H,7-8H2,1-2H3.
What are the key properties of N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(1-methylsulfanylcyclopropyl)methyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 167745470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).