4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide

C23H20N4O2S — CID 58086448

IUPAC4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide
SMILESCc1cc(C)cc(-c2ccnc3[nH]cc(CNS(=O)(=O)c4ccc(C#N)cc4)c23)c1
InChIInChI=1S/C23H20N4O2S/c1-15-9-16(2)11-18(10-15)21-7-8-25-23-22(21)19(13-26-23)14-27-30(28,29)20-5-3-17(12-24)4-6-20/h3-11,13,27H,14H2,1-2H3,(H,25,26)
InChIKeyPFPXXOOHQWVSCJ-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.20
Rot. Bonds5

About 4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide

4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide (PubChem CID 58086448) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide
PubChem CID58086448
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide
SMILESCc1cc(C)cc(-c2ccnc3[nH]cc(CNS(=O)(=O)c4ccc(C#N)cc4)c23)c1
InChIInChI=1S/C23H20N4O2S/c1-15-9-16(2)11-18(10-15)21-7-8-25-23-22(21)19(13-26-23)14-27-30(28,29)20-5-3-17(12-24)4-6-20/h3-11,13,27H,14H2,1-2H3,(H,25,26)
InChIKeyPFPXXOOHQWVSCJ-UHFFFAOYSA-N
XLogP4.20
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[[4-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide
CID 89489091
4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115990135
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681
4-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82873625
6-cyano-N-[(4-methyl-3-pyridinyl)methyl]pyridine-3-sulfonamide
CID 114956180
4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
CID 47065017
4-(3-aminophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)benzenesulfonamide
CID 58086906
4-cyano-N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]benzenesulfonamide
CID 55914039
4-cyano-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122353301
4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122317623
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
N-[(4-bromo-1H-indol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 169029436

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide (CID 58086448) is 4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide is Cc1cc(C)cc(-c2ccnc3[nH]cc(CNS(=O)(=O)c4ccc(C#N)cc4)c23)c1.
What is the InChIKey of 4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide?
The InChIKey is PFPXXOOHQWVSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-15-9-16(2)11-18(10-15)21-7-8-25-23-22(21)19(13-26-23)14-27-30(28,29)20-5-3-17(12-24)4-6-20/h3-11,13,27H,14H2,1-2H3,(H,25,26).
What are the key properties of 4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide?
4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide has a molecular weight of 416.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 58086448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).