3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride

C15H23ClFN3O3S — CID 119696008

IUPAC3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C15H22FN3O3S.ClH/c1-12(17)11-15(20)18-7-2-8-19(10-9-18)23(21,22)14-5-3-13(16)4-6-14;/h3-6,12H,2,7-11,17H2,1H3;1H
InChIKeyKJDKDBRFKBSRRU-UHFFFAOYSA-N
MW379.89 g/mol
LogP1.21
Rot. Bonds4

About 3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride

3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride (PubChem CID 119696008) has the molecular formula C15H23ClFN3O3S and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
PubChem CID119696008
Molecular FormulaC15H23ClFN3O3S
Molecular Weight379.89 g/mol
Exact Mass379.11
IUPAC Name3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C15H22FN3O3S.ClH/c1-12(17)11-15(20)18-7-2-8-19(10-9-18)23(21,22)14-5-3-13(16)4-6-14;/h3-6,12H,2,7-11,17H2,1H3;1H
InChIKeyKJDKDBRFKBSRRU-UHFFFAOYSA-N
XLogP1.21
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-aminobutan-1-one;hydrochloride
CID 119685697
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119274738
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
CID 119696007
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846
4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120561211
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride (CID 119696008) is 3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride?
The InChIKey is KJDKDBRFKBSRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O3S.ClH/c1-12(17)11-15(20)18-7-2-8-19(10-9-18)23(21,22)14-5-3-13(16)4-6-14;/h3-6,12H,2,7-11,17H2,1H3;1H.
What are the key properties of 3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride?
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119696008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).