N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide

C15H19FN2O3S — CID 95598099

IUPACN-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)N(CCC#N)C[C@@H]2CCOC2)c1
InChIInChI=1S/C15H19FN2O3S/c1-12-3-4-14(16)15(9-12)22(19,20)18(7-2-6-17)10-13-5-8-21-11-13/h3-4,9,13H,2,5,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyFMHJQEDRGUVFHY-ZDUSSCGKSA-N
MW326.39 g/mol
LogP2.08
Rot. Bonds6

About N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide

N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide (PubChem CID 95598099) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide
PubChem CID95598099
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC NameN-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)N(CCC#N)C[C@@H]2CCOC2)c1
InChIInChI=1S/C15H19FN2O3S/c1-12-3-4-14(16)15(9-12)22(19,20)18(7-2-6-17)10-13-5-8-21-11-13/h3-4,9,13H,2,5,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyFMHJQEDRGUVFHY-ZDUSSCGKSA-N
XLogP2.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 95312101
2,5-difluoro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 102554956
3,4-difluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
CID 91905715
3-[(4-chloro-2-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 100637311
2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 167919814
3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343328
2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 97330561
5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 61140977
5-chloro-2-methoxy-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
CID 91905709
5-fluoro-2-methoxy-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
CID 91915442
3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 75373487
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61046290

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide (CID 95598099) is N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)N(CCC#N)C[C@@H]2CCOC2)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide?
The InChIKey is FMHJQEDRGUVFHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-12-3-4-14(16)15(9-12)22(19,20)18(7-2-6-17)10-13-5-8-21-11-13/h3-4,9,13H,2,5,7-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide?
N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide has a molecular weight of 326.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 95598099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).