4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide

C26H19F2N5O5S2 — CID 139386293

IUPAC4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4c(F)ccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cc1
InChIInChI=1S/C26H19F2N5O5S2/c27-20-10-11-21(33-39(35,36)14-15-4-2-1-3-5-15)23(28)22(20)25(34)24-19-12-17(13-30-26(19)32-31-24)16-6-8-18(9-7-16)40(29,37)38/h1-13,33H,14H2,(H2,29,37,38)(H,30,31,32)
InChIKeyOGNOHOPSWWOASA-UHFFFAOYSA-N
MW583.60 g/mol
LogP3.72
Rot. Bonds8

About 4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide

4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 139386293) has the molecular formula C26H19F2N5O5S2 and a molecular weight of 583.60 g/mol. Its IUPAC name is 4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
PubChem CID139386293
Molecular FormulaC26H19F2N5O5S2
Molecular Weight583.60 g/mol
Exact Mass583.08
IUPAC Name4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4c(F)ccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cc1
InChIInChI=1S/C26H19F2N5O5S2/c27-20-10-11-21(33-39(35,36)14-15-4-2-1-3-5-15)23(28)22(20)25(34)24-19-12-17(13-30-26(19)32-31-24)16-6-8-18(9-7-16)40(29,37)38/h1-13,33H,14H2,(H2,29,37,38)(H,30,31,32)
InChIKeyOGNOHOPSWWOASA-UHFFFAOYSA-N
XLogP3.72
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (CID 139386293) is 4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4c(F)ccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cc1.
What is the InChIKey of 4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is OGNOHOPSWWOASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O5S2/c27-20-10-11-21(33-39(35,36)14-15-4-2-1-3-5-15)23(28)22(20)25(34)24-19-12-17(13-30-26(19)32-31-24)16-6-8-18(9-7-16)40(29,37)38/h1-13,33H,14H2,(H2,29,37,38)(H,30,31,32).
What are the key properties of 4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 583.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(benzylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 139386293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).