N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide

C13H16F2N2O3S — CID 97350960

IUPACN-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide
SMILESC[C@H](CC#N)N(C)S(=O)(=O)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C13H16F2N2O3S/c1-10(7-8-16)17(2)21(18,19)12-5-3-11(4-6-12)20-9-13(14)15/h3-6,10,13H,7,9H2,1-2H3/t10-/m1/s1
InChIKeyLFMDJLCQMVNDGG-SNVBAGLBSA-N
MW318.35 g/mol
LogP2.25
Rot. Bonds7

About N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide

N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide (PubChem CID 97350960) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide
PubChem CID97350960
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC NameN-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide
SMILESC[C@H](CC#N)N(C)S(=O)(=O)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C13H16F2N2O3S/c1-10(7-8-16)17(2)21(18,19)12-5-3-11(4-6-12)20-9-13(14)15/h3-6,10,13H,7,9H2,1-2H3/t10-/m1/s1
InChIKeyLFMDJLCQMVNDGG-SNVBAGLBSA-N
XLogP2.25
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide (CID 97350960) is N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide is C[C@H](CC#N)N(C)S(=O)(=O)c1ccc(OCC(F)F)cc1.
What is the InChIKey of N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide?
The InChIKey is LFMDJLCQMVNDGG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c1-10(7-8-16)17(2)21(18,19)12-5-3-11(4-6-12)20-9-13(14)15/h3-6,10,13H,7,9H2,1-2H3/t10-/m1/s1.
What are the key properties of N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide?
N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide has a molecular weight of 318.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide is sourced from PubChem (CID 97350960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).