4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide

C21H18N6O3S — CID 135497880

IUPAC4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5ccc(S(N)(=O)=O)cc5)cc34)nc12
InChIInChI=1S/C21H18N6O3S/c1-30-11-13-3-2-4-17-18(13)25-21(24-17)19-16-9-14(10-23-20(16)27-26-19)12-5-7-15(8-6-12)31(22,28)29/h2-10H,11H2,1H3,(H,24,25)(H2,22,28,29)(H,23,26,27)
InChIKeyUGPOBKNCHODPJK-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.96
Rot. Bonds5

About 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide

4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 135497880) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
PubChem CID135497880
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5ccc(S(N)(=O)=O)cc5)cc34)nc12
InChIInChI=1S/C21H18N6O3S/c1-30-11-13-3-2-4-17-18(13)25-21(24-17)19-16-9-14(10-23-20(16)27-26-19)12-5-7-15(8-6-12)31(22,28)29/h2-10H,11H2,1H3,(H,24,25)(H2,22,28,29)(H,23,26,27)
InChIKeyUGPOBKNCHODPJK-UHFFFAOYSA-N
XLogP2.96
TPSA139.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (CID 135497880) is 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5ccc(S(N)(=O)=O)cc5)cc34)nc12.
What is the InChIKey of 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is UGPOBKNCHODPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-30-11-13-3-2-4-17-18(13)25-21(24-17)19-16-9-14(10-23-20(16)27-26-19)12-5-7-15(8-6-12)31(22,28)29/h2-10H,11H2,1H3,(H,24,25)(H2,22,28,29)(H,23,26,27).
What are the key properties of 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 434.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 135497880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).