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

C22H18ClF2N3O2S2 — CID 135248850

IUPACN-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Sc2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C22H18ClF2N3O2S2/c1-2-9-32(29,30)28-18-8-7-17(24)21(20(18)25)31-19-12-27-22-16(19)10-14(11-26-22)13-3-5-15(23)6-4-13/h3-8,10-12,28H,2,9H2,1H3,(H,26,27)
InChIKeyRJCBCPDAUYGMGT-UHFFFAOYSA-N
MW493.99 g/mol
LogP6.46
Rot. Bonds7

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

N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 135248850) has the molecular formula C22H18ClF2N3O2S2 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID135248850
Molecular FormulaC22H18ClF2N3O2S2
Molecular Weight493.99 g/mol
Exact Mass493.05
IUPAC NameN-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Sc2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C22H18ClF2N3O2S2/c1-2-9-32(29,30)28-18-8-7-17(24)21(20(18)25)31-19-12-27-22-16(19)10-14(11-26-22)13-3-5-15(23)6-4-13/h3-8,10-12,28H,2,9H2,1H3,(H,26,27)
InChIKeyRJCBCPDAUYGMGT-UHFFFAOYSA-N
XLogP6.46
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;oxalic acid
CID 46940825
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 144729571
N-[3-[[3-(4-chlorophenyl)-7H-cyclopenta[b]pyridin-5-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 159057803
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;2-hydroxyethyl(trimethyl)azanium
CID 131734373
N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide
CID 139386448
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
CID 129047871
N-[2,4-difluoro-3-[5-[4-(2-oxopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 158342197
5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxylic acid
CID 68790095
N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methoxy]-2,4-difluorophenyl]propane-1-sulfonamide
CID 70315885
N-[2-bromo-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 164938954
N-[3-[5-[6-(diethylaminomethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 67961675

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 135248850) is N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Sc2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is RJCBCPDAUYGMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O2S2/c1-2-9-32(29,30)28-18-8-7-17(24)21(20(18)25)31-19-12-27-22-16(19)10-14(11-26-22)13-3-5-15(23)6-4-13/h3-8,10-12,28H,2,9H2,1H3,(H,26,27).
What are the key properties of N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 493.99 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]sulfanyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 135248850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).