3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C23H29N3O2S — CID 140558322

IUPAC3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@H](CN1CCCc2cc(C#N)ccc21)c1c(C)cc(C)c(S(N)(=O)=O)c1C
InChIInChI=1S/C23H29N3O2S/c1-5-19(22-15(2)11-16(3)23(17(22)4)29(25,27)28)14-26-10-6-7-20-12-18(13-24)8-9-21(20)26/h8-9,11-12,19H,5-7,10,14H2,1-4H3,(H2,25,27,28)/t19-/m1/s1
InChIKeyLRCNNHDVVPISAS-LJQANCHMSA-N
MW411.57 g/mol
LogP4.08
Rot. Bonds5

About 3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 140558322) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID140558322
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@H](CN1CCCc2cc(C#N)ccc21)c1c(C)cc(C)c(S(N)(=O)=O)c1C
InChIInChI=1S/C23H29N3O2S/c1-5-19(22-15(2)11-16(3)23(17(22)4)29(25,27)28)14-26-10-6-7-20-12-18(13-24)8-9-21(20)26/h8-9,11-12,19H,5-7,10,14H2,1-4H3,(H2,25,27,28)/t19-/m1/s1
InChIKeyLRCNNHDVVPISAS-LJQANCHMSA-N
XLogP4.08
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 140558322) is 3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is CC[C@H](CN1CCCc2cc(C#N)ccc21)c1c(C)cc(C)c(S(N)(=O)=O)c1C.
What is the InChIKey of 3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is LRCNNHDVVPISAS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-5-19(22-15(2)11-16(3)23(17(22)4)29(25,27)28)14-26-10-6-7-20-12-18(13-24)8-9-21(20)26/h8-9,11-12,19H,5-7,10,14H2,1-4H3,(H2,25,27,28)/t19-/m1/s1.
What are the key properties of 3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 411.57 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 140558322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).