N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C22H22F3N3O2S — CID 11590471

IUPACN-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C#N)cc(C)cc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H22F3N3O2S/c1-12-5-14(3)21(15(4)6-12)31(29,30)28-19(22(23,24)25)9-17-11-27-20-16(10-26)7-13(2)8-18(17)20/h5-8,11,19,27-28H,9H2,1-4H3
InChIKeyCEOIQIXVRWVLBN-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.73
Rot. Bonds5

About N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 11590471) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID11590471
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC NameN-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C#N)cc(C)cc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H22F3N3O2S/c1-12-5-14(3)21(15(4)6-12)31(29,30)28-19(22(23,24)25)9-17-11-27-20-16(10-26)7-13(2)8-18(17)20/h5-8,11,19,27-28H,9H2,1-4H3
InChIKeyCEOIQIXVRWVLBN-UHFFFAOYSA-N
XLogP4.73
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 11590471) is N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C#N)cc(C)cc23)C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is CEOIQIXVRWVLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-12-5-14(3)21(15(4)6-12)31(29,30)28-19(22(23,24)25)9-17-11-27-20-16(10-26)7-13(2)8-18(17)20/h5-8,11,19,27-28H,9H2,1-4H3.
What are the key properties of N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 449.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-cyano-5-methyl-1H-indol-3-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 11590471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).