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

C16H25ClFN3O3S — CID 119274738

IUPAC2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
SMILESCCCC(N)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C16H24FN3O3S.ClH/c1-2-4-15(18)16(21)19-9-3-10-20(12-11-19)24(22,23)14-7-5-13(17)6-8-14;/h5-8,15H,2-4,9-12,18H2,1H3;1H
InChIKeyOEEOCTSHXJRQQA-UHFFFAOYSA-N
MW393.91 g/mol
LogP1.60
Rot. Bonds5

About 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride

2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride (PubChem CID 119274738) has the molecular formula C16H25ClFN3O3S and a molecular weight of 393.91 g/mol. Its IUPAC name is 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
PubChem CID119274738
Molecular FormulaC16H25ClFN3O3S
Molecular Weight393.91 g/mol
Exact Mass393.13
IUPAC Name2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
SMILESCCCC(N)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C16H24FN3O3S.ClH/c1-2-4-15(18)16(21)19-9-3-10-20(12-11-19)24(22,23)14-7-5-13(17)6-8-14;/h5-8,15H,2-4,9-12,18H2,1H3;1H
InChIKeyOEEOCTSHXJRQQA-UHFFFAOYSA-N
XLogP1.60
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride with MolForge

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Related Compounds

(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
CID 119696007
2-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120983562
2-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 119266647
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
2-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119270363
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride (CID 119274738) is 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride is CCCC(N)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
The InChIKey is OEEOCTSHXJRQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3S.ClH/c1-2-4-15(18)16(21)19-9-3-10-20(12-11-19)24(22,23)14-7-5-13(17)6-8-14;/h5-8,15H,2-4,9-12,18H2,1H3;1H.
What are the key properties of 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride?
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride has a molecular weight of 393.91 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 119274738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).