4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide

C25H20BrFN2O3S — CID 158081461

IUPAC4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=C(Cc1cc(-c2ccc(NS(=O)(=O)c3ccc(Br)cc3F)cc2)c2c(n1)CC=C2)C1CC1
InChIInChI=1S/C25H20BrFN2O3S/c26-17-8-11-25(22(27)12-17)33(31,32)29-18-9-6-15(7-10-18)21-13-19(14-24(30)16-4-5-16)28-23-3-1-2-20(21)23/h1-2,6-13,16,29H,3-5,14H2
InChIKeyFMZRQWUSBPMDAB-UHFFFAOYSA-N
MW527.42 g/mol
LogP5.54
Rot. Bonds7

About 4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide

4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 158081461) has the molecular formula C25H20BrFN2O3S and a molecular weight of 527.42 g/mol. Its IUPAC name is 4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID158081461
Molecular FormulaC25H20BrFN2O3S
Molecular Weight527.42 g/mol
Exact Mass526.04
IUPAC Name4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=C(Cc1cc(-c2ccc(NS(=O)(=O)c3ccc(Br)cc3F)cc2)c2c(n1)CC=C2)C1CC1
InChIInChI=1S/C25H20BrFN2O3S/c26-17-8-11-25(22(27)12-17)33(31,32)29-18-9-6-15(7-10-18)21-13-19(14-24(30)16-4-5-16)28-23-3-1-2-20(21)23/h1-2,6-13,16,29H,3-5,14H2
InChIKeyFMZRQWUSBPMDAB-UHFFFAOYSA-N
XLogP5.54
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide (CID 158081461) is 4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide is O=C(Cc1cc(-c2ccc(NS(=O)(=O)c3ccc(Br)cc3F)cc2)c2c(n1)CC=C2)C1CC1.
What is the InChIKey of 4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is FMZRQWUSBPMDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN2O3S/c26-17-8-11-25(22(27)12-17)33(31,32)29-18-9-6-15(7-10-18)21-13-19(14-24(30)16-4-5-16)28-23-3-1-2-20(21)23/h1-2,6-13,16,29H,3-5,14H2.
What are the key properties of 4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide?
4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 527.42 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 158081461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).