N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide

C15H20FN3O3S — CID 120719668

IUPACN-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(S(=O)(=O)N2C3CCNCC2CC3)ccc1F
InChIInChI=1S/C15H20FN3O3S/c1-10(20)18-15-8-13(4-5-14(15)16)23(21,22)19-11-2-3-12(19)9-17-7-6-11/h4-5,8,11-12,17H,2-3,6-7,9H2,1H3,(H,18,20)
InChIKeyJZSHYHJIHGFMAJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.30
Rot. Bonds3

About N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide

N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide (PubChem CID 120719668) has the molecular formula C15H20FN3O3S and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide
PubChem CID120719668
Molecular FormulaC15H20FN3O3S
Molecular Weight341.41 g/mol
Exact Mass341.12
IUPAC NameN-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(S(=O)(=O)N2C3CCNCC2CC3)ccc1F
InChIInChI=1S/C15H20FN3O3S/c1-10(20)18-15-8-13(4-5-14(15)16)23(21,22)19-11-2-3-12(19)9-17-7-6-11/h4-5,8,11-12,17H,2-3,6-7,9H2,1H3,(H,18,20)
InChIKeyJZSHYHJIHGFMAJ-UHFFFAOYSA-N
XLogP1.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-fluoro-5-(pyrrolidin-3-ylsulfamoyl)phenyl]acetamide
CID 119967297
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride
CID 120719226
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
CID 120719611
N-[5-(2,5-dihydropyrrol-1-ylsulfonyl)-2-fluorophenyl]acetamide
CID 126840764
9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719538
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103977
9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719441
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide?
The IUPAC name of N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide (CID 120719668) is N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide?
The canonical SMILES for N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide is CC(=O)Nc1cc(S(=O)(=O)N2C3CCNCC2CC3)ccc1F.
What is the InChIKey of N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide?
The InChIKey is JZSHYHJIHGFMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O3S/c1-10(20)18-15-8-13(4-5-14(15)16)23(21,22)19-11-2-3-12(19)9-17-7-6-11/h4-5,8,11-12,17H,2-3,6-7,9H2,1H3,(H,18,20).
What are the key properties of N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide?
N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide has a molecular weight of 341.41 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 120719668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).