N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide

C28H19ClFN3O5S — CID 146302409

IUPACN-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cc4c(cc3Cl)OCO4)cc12
InChIInChI=1S/C28H19ClFN3O5S/c29-22-11-25-24(37-15-38-25)10-19(22)17-9-20-21(13-32-28(20)31-12-17)27(34)18-7-4-8-23(26(18)30)33-39(35,36)14-16-5-2-1-3-6-16/h1-13,33H,14-15H2,(H,31,32)
InChIKeyNLOICNFFUMVDFD-UHFFFAOYSA-N
MW563.99 g/mol
LogP5.92
Rot. Bonds7

About N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide

N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 146302409) has the molecular formula C28H19ClFN3O5S and a molecular weight of 563.99 g/mol. Its IUPAC name is N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
PubChem CID146302409
Molecular FormulaC28H19ClFN3O5S
Molecular Weight563.99 g/mol
Exact Mass563.07
IUPAC NameN-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cc4c(cc3Cl)OCO4)cc12
InChIInChI=1S/C28H19ClFN3O5S/c29-22-11-25-24(37-15-38-25)10-19(22)17-9-20-21(13-32-28(20)31-12-17)27(34)18-7-4-8-23(26(18)30)33-39(35,36)14-16-5-2-1-3-6-16/h1-13,33H,14-15H2,(H,31,32)
InChIKeyNLOICNFFUMVDFD-UHFFFAOYSA-N
XLogP5.92
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.99
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-fluoro-3-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1-phenylmethanesulfonamide
CID 146302460
N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
CID 146302406
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248889
[5-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(butylsulfanylamino)-2-fluorophenyl]methanone
CID 167114885
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-phenylethanesulfonamide
CID 135240278
3-[3-(dimethylsulfamoylamino)-2-fluorobenzoyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
CID 90116764
N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-2-sulfonamide
CID 90117036
5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90117169
N-[2,4-difluoro-3-(5-naphthalen-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 135248830
N-[2-fluoro-3-[5-(6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 90116656
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
CID 129047871
N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 118100708

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (CID 146302409) is N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide is O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cc4c(cc3Cl)OCO4)cc12.
What is the InChIKey of N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is NLOICNFFUMVDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClFN3O5S/c29-22-11-25-24(37-15-38-25)10-19(22)17-9-20-21(13-32-28(20)31-12-17)27(34)18-7-4-8-23(26(18)30)33-39(35,36)14-16-5-2-1-3-6-16/h1-13,33H,14-15H2,(H,31,32).
What are the key properties of N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 563.99 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(6-chloro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 146302409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).