1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide

C18H18F3N3O2S — CID 53174135

IUPAC1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCc2ccccc2C(F)(F)F)c2cccnc21
InChIInChI=1S/C18H18F3N3O2S/c1-2-10-24-12-16(14-7-5-9-22-17(14)24)27(25,26)23-11-13-6-3-4-8-15(13)18(19,20)21/h3-9,12,23H,2,10-11H2,1H3
InChIKeySXPKXIMKIGCVCY-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.94
Rot. Bonds6

About 1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide

1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 53174135) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID53174135
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCc2ccccc2C(F)(F)F)c2cccnc21
InChIInChI=1S/C18H18F3N3O2S/c1-2-10-24-12-16(14-7-5-9-22-17(14)24)27(25,26)23-11-13-6-3-4-8-15(13)18(19,20)21/h3-9,12,23H,2,10-11H2,1H3
InChIKeySXPKXIMKIGCVCY-UHFFFAOYSA-N
XLogP3.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 53174135) is 1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for 1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide is CCCn1cc(S(=O)(=O)NCc2ccccc2C(F)(F)F)c2cccnc21.
What is the InChIKey of 1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is SXPKXIMKIGCVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-2-10-24-12-16(14-7-5-9-22-17(14)24)27(25,26)23-11-13-6-3-4-8-15(13)18(19,20)21/h3-9,12,23H,2,10-11H2,1H3.
What are the key properties of 1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide?
1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 397.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 53174135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).