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

C21H20F3N3O2S — CID 11683513

IUPACN-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cn2ccc3cc(C#N)ccc32)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H20F3N3O2S/c1-13-8-14(2)20(15(3)9-13)30(28,29)26-19(21(22,23)24)12-27-7-6-17-10-16(11-25)4-5-18(17)27/h4-10,19,26H,12H2,1-3H3
InChIKeyLDDMCBGDCFYWAE-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.35
Rot. Bonds5

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

N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 11683513) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID11683513
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC NameN-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cn2ccc3cc(C#N)ccc32)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H20F3N3O2S/c1-13-8-14(2)20(15(3)9-13)30(28,29)26-19(21(22,23)24)12-27-7-6-17-10-16(11-25)4-5-18(17)27/h4-10,19,26H,12H2,1-3H3
InChIKeyLDDMCBGDCFYWAE-UHFFFAOYSA-N
XLogP4.35
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 11683513) is N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3cc(C#N)ccc32)C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is LDDMCBGDCFYWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-13-8-14(2)20(15(3)9-13)30(28,29)26-19(21(22,23)24)12-27-7-6-17-10-16(11-25)4-5-18(17)27/h4-10,19,26H,12H2,1-3H3.
What are the key properties of N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 435.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 11683513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).