5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride

C12H15ClFN3O2S — CID 119963361

IUPAC5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)N2CCCNCC2)ccc1F
InChIInChI=1S/C12H14FN3O2S.ClH/c13-12-3-2-11(8-10(12)9-14)19(17,18)16-6-1-4-15-5-7-16;/h2-3,8,15H,1,4-7H2;1H
InChIKeyAMTKKIWJWFEYEA-UHFFFAOYSA-N
MW319.79 g/mol
LogP1.10
Rot. Bonds2

About 5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride

5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride (PubChem CID 119963361) has the molecular formula C12H15ClFN3O2S and a molecular weight of 319.79 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
PubChem CID119963361
Molecular FormulaC12H15ClFN3O2S
Molecular Weight319.79 g/mol
Exact Mass319.06
IUPAC Name5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)N2CCCNCC2)ccc1F
InChIInChI=1S/C12H14FN3O2S.ClH/c13-12-3-2-11(8-10(12)9-14)19(17,18)16-6-1-4-15-5-7-16;/h2-3,8,15H,1,4-7H2;1H
InChIKeyAMTKKIWJWFEYEA-UHFFFAOYSA-N
XLogP1.10
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-piperazin-1-ylsulfonylbenzonitrile
CID 63287823
2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
CID 115752147
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999057
1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963513
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile
CID 63262428
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969888
1-(3-cyano-4-fluorophenyl)sulfonyl-4-methylpiperidine-4-carbonitrile
CID 103990292
1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 43255319
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane
CID 120999337

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride?
The IUPAC name of 5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride (CID 119963361) is 5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride is Cl.N#Cc1cc(S(=O)(=O)N2CCCNCC2)ccc1F.
What is the InChIKey of 5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride?
The InChIKey is AMTKKIWJWFEYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S.ClH/c13-12-3-2-11(8-10(12)9-14)19(17,18)16-6-1-4-15-5-7-16;/h2-3,8,15H,1,4-7H2;1H.
What are the key properties of 5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride?
5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride has a molecular weight of 319.79 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 119963361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).