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

C23H21F2N5O5S2 — CID 139386552

IUPAC4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIInChI=1S/C23H21F2N5O5S2/c1-2-3-10-36(32,33)30-18-9-8-17(24)19(20(18)25)22(31)21-16-11-14(12-27-23(16)29-28-21)13-4-6-15(7-5-13)37(26,34)35/h4-9,11-12,30H,2-3,10H2,1H3,(H2,26,34,35)(H,27,28,29)
InChIKeyBIQWOYNAQDIDFE-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.32
Rot. Bonds9

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

4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 139386552) has the molecular formula C23H21F2N5O5S2 and a molecular weight of 549.58 g/mol. Its IUPAC name is 4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
PubChem CID139386552
Molecular FormulaC23H21F2N5O5S2
Molecular Weight549.58 g/mol
Exact Mass549.10
IUPAC Name4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIInChI=1S/C23H21F2N5O5S2/c1-2-3-10-36(32,33)30-18-9-8-17(24)19(20(18)25)22(31)21-16-11-14(12-27-23(16)29-28-21)13-4-6-15(7-5-13)37(26,34)35/h4-9,11-12,30H,2-3,10H2,1H3,(H2,26,34,35)(H,27,28,29)
InChIKeyBIQWOYNAQDIDFE-UHFFFAOYSA-N
XLogP3.32
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (CID 139386552) is 4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F.
What is the InChIKey of 4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is BIQWOYNAQDIDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O5S2/c1-2-3-10-36(32,33)30-18-9-8-17(24)19(20(18)25)22(31)21-16-11-14(12-27-23(16)29-28-21)13-4-6-15(7-5-13)37(26,34)35/h4-9,11-12,30H,2-3,10H2,1H3,(H2,26,34,35)(H,27,28,29).
What are the key properties of 4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 549.58 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(butylsulfonylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 139386552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).