N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide

C23H19ClF2N2O2S2 — CID 159057803

IUPACN-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(SC2=CCc3ncc(-c4ccc(Cl)cc4)cc32)c1F
InChIInChI=1S/C23H19ClF2N2O2S2/c1-2-11-32(29,30)28-20-8-7-18(25)23(22(20)26)31-21-10-9-19-17(21)12-15(13-27-19)14-3-5-16(24)6-4-14/h3-8,10,12-13,28H,2,9,11H2,1H3
InChIKeyKEJIAMTZIWDLDG-UHFFFAOYSA-N
MW493.00 g/mol
LogP6.52
Rot. Bonds7

About N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 159057803) has the molecular formula C23H19ClF2N2O2S2 and a molecular weight of 493.00 g/mol. Its IUPAC name is N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID159057803
Molecular FormulaC23H19ClF2N2O2S2
Molecular Weight493.00 g/mol
Exact Mass492.05
IUPAC NameN-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(SC2=CCc3ncc(-c4ccc(Cl)cc4)cc32)c1F
InChIInChI=1S/C23H19ClF2N2O2S2/c1-2-11-32(29,30)28-20-8-7-18(25)23(22(20)26)31-21-10-9-19-17(21)12-15(13-27-19)14-3-5-16(24)6-4-14/h3-8,10,12-13,28H,2,9,11H2,1H3
InChIKeyKEJIAMTZIWDLDG-UHFFFAOYSA-N
XLogP6.52
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 159057803) is N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(SC2=CCc3ncc(-c4ccc(Cl)cc4)cc32)c1F.
What is the InChIKey of N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is KEJIAMTZIWDLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O2S2/c1-2-11-32(29,30)28-20-8-7-18(25)23(22(20)26)31-21-10-9-19-17(21)12-15(13-27-19)14-3-5-16(24)6-4-14/h3-8,10,12-13,28H,2,9,11H2,1H3.
What are the key properties of N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 493.00 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 159057803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).