N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

C26H26F2N4O6S2 — CID 90866750

IUPACN-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(OCC)c3c2S(=O)(=O)c2ccc(C)cc2)c1F
InChIInChI=1S/C26H26F2N4O6S2/c1-4-12-39(34,35)32-18-11-10-17(27)21(23(18)28)26(33)31-19-13-29-25-22(20(14-30-25)38-5-2)24(19)40(36,37)16-8-6-15(3)7-9-16/h6-11,13-14,32H,4-5,12H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyZRHPBKZSEAJRHT-UHFFFAOYSA-N
MW592.65 g/mol
LogP4.79
Rot. Bonds10

About N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (PubChem CID 90866750) has the molecular formula C26H26F2N4O6S2 and a molecular weight of 592.65 g/mol. Its IUPAC name is N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
PubChem CID90866750
Molecular FormulaC26H26F2N4O6S2
Molecular Weight592.65 g/mol
Exact Mass592.13
IUPAC NameN-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(OCC)c3c2S(=O)(=O)c2ccc(C)cc2)c1F
InChIInChI=1S/C26H26F2N4O6S2/c1-4-12-39(34,35)32-18-11-10-17(27)21(23(18)28)26(33)31-19-13-29-25-22(20(14-30-25)38-5-2)24(19)40(36,37)16-8-6-15(3)7-9-16/h6-11,13-14,32H,4-5,12H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyZRHPBKZSEAJRHT-UHFFFAOYSA-N
XLogP4.79
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086479
2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 71552688
N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646598
N-[2,4-difluoro-3-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 58316782
N-[3-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 146302395
N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646955
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851
2,6-difluoro-N-(2-methoxypyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 50997675
2,6-difluoro-N-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 67971007
N-[2,4-difluoro-3-[4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
CID 53238212
N-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 175094570
1,1-difluorocyclopropane;2,6-difluoro-3-(propylsulfonylamino)-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide;molecular hydrogen
CID 143860320

Frequently Asked Questions

What is the IUPAC name of N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (CID 90866750) is N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(OCC)c3c2S(=O)(=O)c2ccc(C)cc2)c1F.
What is the InChIKey of N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is ZRHPBKZSEAJRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O6S2/c1-4-12-39(34,35)32-18-11-10-17(27)21(23(18)28)26(33)31-19-13-29-25-22(20(14-30-25)38-5-2)24(19)40(36,37)16-8-6-15(3)7-9-16/h6-11,13-14,32H,4-5,12H2,1-3H3,(H,29,30)(H,31,33).
What are the key properties of N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 592.65 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethoxy-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 90866750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).