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

C14H21ClFN3O3S — CID 119274736

IUPAC(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C14H20FN3O3S.ClH/c1-11(16)14(19)17-7-2-8-18(10-9-17)22(20,21)13-5-3-12(15)4-6-13;/h3-6,11H,2,7-10,16H2,1H3;1H/t11-;/m1./s1
InChIKeyXDSLDCZZOJAEJS-RFVHGSKJSA-N
MW365.86 g/mol
LogP0.82
Rot. Bonds3

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

(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride (PubChem CID 119274736) has the molecular formula C14H21ClFN3O3S and a molecular weight of 365.86 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
PubChem CID119274736
Molecular FormulaC14H21ClFN3O3S
Molecular Weight365.86 g/mol
Exact Mass365.10
IUPAC Name(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C14H20FN3O3S.ClH/c1-11(16)14(19)17-7-2-8-18(10-9-17)22(20,21)13-5-3-12(15)4-6-13;/h3-6,11H,2,7-10,16H2,1H3;1H/t11-;/m1./s1
InChIKeyXDSLDCZZOJAEJS-RFVHGSKJSA-N
XLogP0.82
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119274738
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
CID 119696007
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
(2S)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-aminopropan-1-one;hydrochloride
CID 119269185
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
2-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120983562
N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55935351
(2R)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119265572
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
(2S)-2-amino-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119269757
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride (CID 119274736) is (2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride is C[C@@H](N)C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of (2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
The InChIKey is XDSLDCZZOJAEJS-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H20FN3O3S.ClH/c1-11(16)14(19)17-7-2-8-18(10-9-17)22(20,21)13-5-3-12(15)4-6-13;/h3-6,11H,2,7-10,16H2,1H3;1H/t11-;/m1./s1.
What are the key properties of (2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride?
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride has a molecular weight of 365.86 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119274736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).