6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

C21H25FN4O5S2 — CID 68641267

IUPAC6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
SMILESCCCS(=O)(=O)CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1C
InChIInChI=1S/C21H25FN4O5S2/c1-3-9-32(28,29)10-4-11-33(30,31)26-18-6-5-17(22)19(14(18)2)21(27)25-16-12-15-7-8-23-20(15)24-13-16/h5-8,12-13,26H,3-4,9-11H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyWQEFDTBGYHINRL-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.22
Rot. Bonds10

About 6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (PubChem CID 68641267) has the molecular formula C21H25FN4O5S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.

Molecular Properties

Compound Name6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
PubChem CID68641267
Molecular FormulaC21H25FN4O5S2
Molecular Weight496.59 g/mol
Exact Mass496.13
IUPAC Name6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
SMILESCCCS(=O)(=O)CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1C
InChIInChI=1S/C21H25FN4O5S2/c1-3-9-32(28,29)10-4-11-33(30,31)26-18-6-5-17(22)19(14(18)2)21(27)25-16-12-15-7-8-23-20(15)24-13-16/h5-8,12-13,26H,3-4,9-11H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyWQEFDTBGYHINRL-UHFFFAOYSA-N
XLogP3.22
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dichloro-3-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 56675551
3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 58251997
N-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(3-propylsulfonylpropylsulfonylamino)benzamide
CID 68640540
N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58251991
2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 71552688
1,1-difluorocyclopropane;2,6-difluoro-3-(propylsulfonylamino)-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide;molecular hydrogen
CID 143860320
2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 87290017
2,6-difluoro-N-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 67971007
2,6-difluoro-N-(2-methoxypyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 50997675
2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
CID 58227760
2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
CID 50994977
N-[2-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58251990

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The IUPAC name of 6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (CID 68641267) is 6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.
What is the SMILES notation for 6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The canonical SMILES for 6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is CCCS(=O)(=O)CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1C.
What is the InChIKey of 6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The InChIKey is WQEFDTBGYHINRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O5S2/c1-3-9-32(28,29)10-4-11-33(30,31)26-18-6-5-17(22)19(14(18)2)21(27)25-16-12-15-7-8-23-20(15)24-13-16/h5-8,12-13,26H,3-4,9-11H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of 6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide has a molecular weight of 496.59 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 68641267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).