2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide

C16H16FN3O2S — CID 95781644

IUPAC2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
SMILESCCN([C@@H](C)c1cccnc1)S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C16H16FN3O2S/c1-3-20(12(2)13-6-5-9-19-11-13)23(21,22)16-8-4-7-15(17)14(16)10-18/h4-9,11-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyYVGWEAGNSAXBLP-LBPRGKRZSA-N
MW333.39 g/mol
LogP2.86
Rot. Bonds5

About 2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide

2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide (PubChem CID 95781644) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
PubChem CID95781644
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
SMILESCCN([C@@H](C)c1cccnc1)S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C16H16FN3O2S/c1-3-20(12(2)13-6-5-9-19-11-13)23(21,22)16-8-4-7-15(17)14(16)10-18/h4-9,11-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyYVGWEAGNSAXBLP-LBPRGKRZSA-N
XLogP2.86
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-cyano-N-ethyl-2-fluoro-N-[(1R)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 124735617
N-ethyl-N-[(1S)-1-(3-hydroxyphenyl)ethyl]pyridine-3-sulfonamide
CID 97099113
2-cyano-3-fluoro-N-[(1R)-1-(furan-2-yl)ethyl]-N-methylbenzenesulfonamide
CID 95781639
N-ethyl-N-[(1S)-1-phenylethyl]naphthalene-1-sulfonamide
CID 134821387
2-fluoro-6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]benzonitrile
CID 122134128
2-cyano-3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114956176
2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 167877301
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
2-cyano-N-(3,4-difluorophenyl)-3-fluoro-N-methylbenzenesulfonamide
CID 56806552
2,6-difluoro-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 47111106
2-cyano-N-ethoxy-3-fluorobenzenesulfonamide
CID 64973743
2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65049476

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide (CID 95781644) is 2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide is CCN([C@@H](C)c1cccnc1)S(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
The InChIKey is YVGWEAGNSAXBLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-3-20(12(2)13-6-5-9-19-11-13)23(21,22)16-8-4-7-15(17)14(16)10-18/h4-9,11-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide has a molecular weight of 333.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-ethyl-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 95781644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).