N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide

C18H18BrF2N3O4S — CID 58097460

IUPACN-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc(NC(C)=O)c(Br)c2)c1F
InChIInChI=1S/C18H18BrF2N3O4S/c1-3-6-29(27,28)24-14-5-4-13(20)16(17(14)21)15(26)8-11-7-12(19)18(22-9-11)23-10(2)25/h4-5,7,9,24H,3,6,8H2,1-2H3,(H,22,23,25)
InChIKeyOOEIJIONPPFOIJ-UHFFFAOYSA-N
MW490.33 g/mol
LogP3.66
Rot. Bonds8

About N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide

N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide (PubChem CID 58097460) has the molecular formula C18H18BrF2N3O4S and a molecular weight of 490.33 g/mol. Its IUPAC name is N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide
PubChem CID58097460
Molecular FormulaC18H18BrF2N3O4S
Molecular Weight490.33 g/mol
Exact Mass489.02
IUPAC NameN-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc(NC(C)=O)c(Br)c2)c1F
InChIInChI=1S/C18H18BrF2N3O4S/c1-3-6-29(27,28)24-14-5-4-13(20)16(17(14)21)15(26)8-11-7-12(19)18(22-9-11)23-10(2)25/h4-5,7,9,24H,3,6,8H2,1-2H3,(H,22,23,25)
InChIKeyOOEIJIONPPFOIJ-UHFFFAOYSA-N
XLogP3.66
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58227744
N-[2,4-difluoro-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58252021
N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58227721
N-[2,4-difluoro-3-[2-(2-propan-2-yl-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58095331
N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58252023
N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58227767
N-[2,4-difluoro-3-[2-[2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]phenyl]propane-1-sulfonamide
CID 58095334
N-[3-[2-[2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58095362
N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58251991
N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide
CID 58251988
N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58252019
N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646955

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide (CID 58097460) is N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc(NC(C)=O)c(Br)c2)c1F.
What is the InChIKey of N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide?
The InChIKey is OOEIJIONPPFOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N3O4S/c1-3-6-29(27,28)24-14-5-4-13(20)16(17(14)21)15(26)8-11-7-12(19)18(22-9-11)23-10(2)25/h4-5,7,9,24H,3,6,8H2,1-2H3,(H,22,23,25).
What are the key properties of N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide?
N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide has a molecular weight of 490.33 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 58097460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).