3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

C15H11ClF2N4O3S — CID 58251997

IUPAC3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
SMILESO=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)CCl)c1F
InChIInChI=1S/C15H11ClF2N4O3S/c16-7-26(24,25)22-11-2-1-10(17)12(13(11)18)15(23)21-9-5-8-3-4-19-14(8)20-6-9/h1-6,22H,7H2,(H,19,20)(H,21,23)
InChIKeyIBHYWGXKQVCJTE-UHFFFAOYSA-N
MW400.79 g/mol
LogP3.03
Rot. Bonds5

About 3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (PubChem CID 58251997) has the molecular formula C15H11ClF2N4O3S and a molecular weight of 400.79 g/mol. Its IUPAC name is 3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.

Molecular Properties

Compound Name3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
PubChem CID58251997
Molecular FormulaC15H11ClF2N4O3S
Molecular Weight400.79 g/mol
Exact Mass400.02
IUPAC Name3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
SMILESO=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)CCl)c1F
InChIInChI=1S/C15H11ClF2N4O3S/c16-7-26(24,25)22-11-2-1-10(17)12(13(11)18)15(23)21-9-5-8-3-4-19-14(8)20-6-9/h1-6,22H,7H2,(H,19,20)(H,21,23)
InChIKeyIBHYWGXKQVCJTE-UHFFFAOYSA-N
XLogP3.03
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 68641267
2,6-dichloro-3-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 56675551
2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 87290017
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
3-amino-6-chloro-2-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 89151606
2,6-difluoro-N-[3-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
CID 58227760
N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58251991
N-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorophenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59418454
2,6-difluoro-N-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 67971007
2,6-dichloro-3,5-dimethoxy-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 25122284
2,6-difluoro-N-(2-methoxypyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 50997675

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The IUPAC name of 3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (CID 58251997) is 3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.
What is the SMILES notation for 3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The canonical SMILES for 3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is O=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)CCl)c1F.
What is the InChIKey of 3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The InChIKey is IBHYWGXKQVCJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N4O3S/c16-7-26(24,25)22-11-2-1-10(17)12(13(11)18)15(23)21-9-5-8-3-4-19-14(8)20-6-9/h1-6,22H,7H2,(H,19,20)(H,21,23).
What are the key properties of 3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide has a molecular weight of 400.79 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethylsulfonylamino)-2,6-difluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 58251997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).