2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide

C19H20F3N3O2S — CID 11668719

IUPAC2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cn2ccc3ncccc32)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H20F3N3O2S/c1-12-9-13(2)18(14(3)10-12)28(26,27)24-17(19(20,21)22)11-25-8-6-15-16(25)5-4-7-23-15/h4-10,17,24H,11H2,1-3H3
InChIKeyDGELEWLFMTZTAW-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.87
Rot. Bonds5

About 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide

2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide (PubChem CID 11668719) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide
PubChem CID11668719
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cn2ccc3ncccc32)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H20F3N3O2S/c1-12-9-13(2)18(14(3)10-12)28(26,27)24-17(19(20,21)22)11-25-8-6-15-16(25)5-4-7-23-15/h4-10,17,24H,11H2,1-3H3
InChIKeyDGELEWLFMTZTAW-UHFFFAOYSA-N
XLogP3.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide (CID 11668719) is 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3ncccc32)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide?
The InChIKey is DGELEWLFMTZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-12-9-13(2)18(14(3)10-12)28(26,27)24-17(19(20,21)22)11-25-8-6-15-16(25)5-4-7-23-15/h4-10,17,24H,11H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide?
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide has a molecular weight of 411.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-pyrrolo[3,2-b]pyridin-1-ylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 11668719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).