2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide

C19H18FN3O2S — CID 140558336

IUPAC2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide
SMILESCC[C@H](Cn1cc(C#N)c2cc(F)ccc21)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C19H18FN3O2S/c1-2-13(16-5-3-4-6-19(16)26(22,24)25)11-23-12-14(10-21)17-9-15(20)7-8-18(17)23/h3-9,12-13H,2,11H2,1H3,(H2,22,24,25)/t13-/m1/s1
InChIKeyCAJMXLRLXYRNNF-CYBMUJFWSA-N
MW371.44 g/mol
LogP3.49
Rot. Bonds5

About 2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide

2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide (PubChem CID 140558336) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide
PubChem CID140558336
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide
SMILESCC[C@H](Cn1cc(C#N)c2cc(F)ccc21)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C19H18FN3O2S/c1-2-13(16-5-3-4-6-19(16)26(22,24)25)11-23-12-14(10-21)17-9-15(20)7-8-18(17)23/h3-9,12-13H,2,11H2,1H3,(H2,22,24,25)/t13-/m1/s1
InChIKeyCAJMXLRLXYRNNF-CYBMUJFWSA-N
XLogP3.49
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide (CID 140558336) is 2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide is CC[C@H](Cn1cc(C#N)c2cc(F)ccc21)c1ccccc1S(N)(=O)=O.
What is the InChIKey of 2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide?
The InChIKey is CAJMXLRLXYRNNF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-2-13(16-5-3-4-6-19(16)26(22,24)25)11-23-12-14(10-21)17-9-15(20)7-8-18(17)23/h3-9,12-13H,2,11H2,1H3,(H2,22,24,25)/t13-/m1/s1.
What are the key properties of 2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide?
2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide has a molecular weight of 371.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3-cyano-5-fluoroindol-1-yl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 140558336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).