3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide

C22H15ClF2N6O3S — CID 154634897

IUPAC3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide
SMILESCOc1n[nH]c2ncc(-c3cnc(-c4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)[nH]3)cc12
InChIInChI=1S/C22H15ClF2N6O3S/c1-34-22-14-7-11(9-26-20(14)29-30-22)17-10-27-21(28-17)18-15(24)5-6-16(19(18)25)31-35(32,33)13-4-2-3-12(23)8-13/h2-10,31H,1H3,(H,27,28)(H,26,29,30)
InChIKeyBUQNHTQREWXLQV-UHFFFAOYSA-N
MW516.92 g/mol
LogP4.76
Rot. Bonds6

About 3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide

3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide (PubChem CID 154634897) has the molecular formula C22H15ClF2N6O3S and a molecular weight of 516.92 g/mol. Its IUPAC name is 3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide
PubChem CID154634897
Molecular FormulaC22H15ClF2N6O3S
Molecular Weight516.92 g/mol
Exact Mass516.06
IUPAC Name3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide
SMILESCOc1n[nH]c2ncc(-c3cnc(-c4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)[nH]3)cc12
InChIInChI=1S/C22H15ClF2N6O3S/c1-34-22-14-7-11(9-26-20(14)29-30-22)17-10-27-21(28-17)18-15(24)5-6-16(19(18)25)31-35(32,33)13-4-2-3-12(23)8-13/h2-10,31H,1H3,(H,27,28)(H,26,29,30)
InChIKeyBUQNHTQREWXLQV-UHFFFAOYSA-N
XLogP4.76
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.92
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,4-difluoro-3-[4-[3-(2-methoxyethoxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]triazol-1-yl]phenyl]-3-phenylbenzenesulfonamide
CID 172835377
N-[3-(3-amino-1H-indazol-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 156833302
N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-1H-imidazole-5-sulfonamide
CID 154634899
3-chloro-N-(5-fluoro-2-methoxyphenyl)benzenesulfonamide
CID 110776651
3-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 8500608
3-chloro-N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 118616961
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167250860
3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 43547574
3-chloro-N-(2,4-dichlorophenyl)benzenesulfonamide
CID 26952629
N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58227721
6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylamino]phenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167251058
N-(2-chloro-5-methyl-3-pyridinyl)-3-fluorobenzenesulfonamide
CID 102976117

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide (CID 154634897) is 3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide is COc1n[nH]c2ncc(-c3cnc(-c4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)[nH]3)cc12.
What is the InChIKey of 3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide?
The InChIKey is BUQNHTQREWXLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N6O3S/c1-34-22-14-7-11(9-26-20(14)29-30-22)17-10-27-21(28-17)18-15(24)5-6-16(19(18)25)31-35(32,33)13-4-2-3-12(23)8-13/h2-10,31H,1H3,(H,27,28)(H,26,29,30).
What are the key properties of 3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide?
3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide has a molecular weight of 516.92 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,4-difluoro-3-[5-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-1H-imidazol-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 154634897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).