N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride

C15H23ClFN3O4S2 — CID 120719226

IUPACN-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1F.Cl
InChIInChI=1S/C15H22FN3O4S2.ClH/c1-2-24(20,21)18-15-6-5-13(9-14(15)16)25(22,23)19-11-3-4-12(19)10-17-8-7-11;/h5-6,9,11-12,17-18H,2-4,7-8,10H2,1H3;1H
InChIKeyPERQBQQDZXBFLF-UHFFFAOYSA-N
MW427.95 g/mol
LogP1.52
Rot. Bonds5

About N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride

N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride (PubChem CID 120719226) has the molecular formula C15H23ClFN3O4S2 and a molecular weight of 427.95 g/mol. Its IUPAC name is N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride
PubChem CID120719226
Molecular FormulaC15H23ClFN3O4S2
Molecular Weight427.95 g/mol
Exact Mass427.08
IUPAC NameN-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1F.Cl
InChIInChI=1S/C15H22FN3O4S2.ClH/c1-2-24(20,21)18-15-6-5-13(9-14(15)16)25(22,23)19-11-3-4-12(19)10-17-8-7-11;/h5-6,9,11-12,17-18H,2-4,7-8,10H2,1H3;1H
InChIKeyPERQBQQDZXBFLF-UHFFFAOYSA-N
XLogP1.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride with MolForge

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Related Compounds

N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide
CID 120719668
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719292
9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719441
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
CID 120719611
9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719776

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride?
The IUPAC name of N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride (CID 120719226) is N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride is CCS(=O)(=O)Nc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1F.Cl.
What is the InChIKey of N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride?
The InChIKey is PERQBQQDZXBFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O4S2.ClH/c1-2-24(20,21)18-15-6-5-13(9-14(15)16)25(22,23)19-11-3-4-12(19)10-17-8-7-11;/h5-6,9,11-12,17-18H,2-4,7-8,10H2,1H3;1H.
What are the key properties of N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride?
N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride has a molecular weight of 427.95 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride is sourced from PubChem (CID 120719226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).