3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide

C12H16FN3O2S — CID 120664948

IUPAC3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide
SMILESCCN[C@H](C)CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H16FN3O2S/c1-3-15-9(2)8-16-19(17,18)11-4-5-12(13)10(6-11)7-14/h4-6,9,15-16H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyOQYQGGXERHGQQN-SECBINFHSA-N
MW285.34 g/mol
LogP0.97
Rot. Bonds6

About 3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide

3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide (PubChem CID 120664948) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide
PubChem CID120664948
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide
SMILESCCN[C@H](C)CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H16FN3O2S/c1-3-15-9(2)8-16-19(17,18)11-4-5-12(13)10(6-11)7-14/h4-6,9,15-16H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyOQYQGGXERHGQQN-SECBINFHSA-N
XLogP0.97
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
3-cyano-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride
CID 120664547
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013
N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 120664997
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120713890
3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104600681
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 120664861
3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 115662785
N-[(2R)-2-(ethylamino)propyl]-3-fluorobenzenesulfonamide;hydrochloride
CID 120664651
3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854815

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide (CID 120664948) is 3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide is CCN[C@H](C)CNS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide?
The InChIKey is OQYQGGXERHGQQN-SECBINFHSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-3-15-9(2)8-16-19(17,18)11-4-5-12(13)10(6-11)7-14/h4-6,9,15-16H,3,8H2,1-2H3/t9-/m1/s1.
What are the key properties of 3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide?
3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide has a molecular weight of 285.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 120664948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).