4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide

C19H22FN3O2S — CID 33482623

IUPAC4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)Nc2cccc(F)c2C#N)cc1
InChIInChI=1S/C19H22FN3O2S/c1-4-23(5-2)26(24,25)16-11-9-15(10-12-16)14(3)22-19-8-6-7-18(20)17(19)13-21/h6-12,14,22H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyOZMUGWJOZAKJAD-AWEZNQCLSA-N
MW375.47 g/mol
LogP3.90
Rot. Bonds7

About 4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide

4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide (PubChem CID 33482623) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide
PubChem CID33482623
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)Nc2cccc(F)c2C#N)cc1
InChIInChI=1S/C19H22FN3O2S/c1-4-23(5-2)26(24,25)16-11-9-15(10-12-16)14(3)22-19-8-6-7-18(20)17(19)13-21/h6-12,14,22H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyOZMUGWJOZAKJAD-AWEZNQCLSA-N
XLogP3.90
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 43402732
2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
CID 56789855
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,6-difluorobenzamide
CID 51151532
2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
CID 95152949
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 52535105
2-fluoro-6-[1-(2-hydroxyphenyl)ethylamino]benzonitrile
CID 43580283
2-fluoro-6-(1-thiophen-2-ylethylamino)benzonitrile
CID 43399529
2-(2-cyano-3-fluoroanilino)-N,N-dimethylpropanamide
CID 43580682
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304
N,N-diethyl-4-[1-(2-hydroxyethylamino)ethyl]benzenesulfonamide
CID 111750198
2-fluoro-6-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]benzonitrile
CID 60506041

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide (CID 33482623) is 4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc([C@H](C)Nc2cccc(F)c2C#N)cc1.
What is the InChIKey of 4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is OZMUGWJOZAKJAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-4-23(5-2)26(24,25)16-11-9-15(10-12-16)14(3)22-19-8-6-7-18(20)17(19)13-21/h6-12,14,22H,4-5H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide?
4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 375.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 33482623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).