N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C21H20F3N3O2S — CID 11704756

IUPACN-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C#N)cc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H20F3N3O2S/c1-12-6-13(2)20(14(3)7-12)30(28,29)27-19(21(22,23)24)9-16-11-26-18-5-4-15(10-25)8-17(16)18/h4-8,11,19,26-27H,9H2,1-3H3
InChIKeyJKBQDIAWGDKQHW-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.42
Rot. Bonds5

About N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 11704756) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID11704756
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC NameN-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C#N)cc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H20F3N3O2S/c1-12-6-13(2)20(14(3)7-12)30(28,29)27-19(21(22,23)24)9-16-11-26-18-5-4-15(10-25)8-17(16)18/h4-8,11,19,26-27H,9H2,1-3H3
InChIKeyJKBQDIAWGDKQHW-UHFFFAOYSA-N
XLogP4.42
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 11704756) is N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C#N)cc23)C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is JKBQDIAWGDKQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-12-6-13(2)20(14(3)7-12)30(28,29)27-19(21(22,23)24)9-16-11-26-18-5-4-15(10-25)8-17(16)18/h4-8,11,19,26-27H,9H2,1-3H3.
What are the key properties of N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 435.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-cyano-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 11704756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).