(2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride

C9H20ClN3O3S — CID 120874133

IUPAC(2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1.Cl
InChIInChI=1S/C9H19N3O3S.ClH/c1-7-6-11(9(13)8(2)10)4-5-12(7)16(3,14)15;/h7-8H,4-6,10H2,1-3H3;1H/t7-,8+;/m0./s1
InChIKeyLTKJTYXVSRXLET-KZYPOYLOSA-N
MW285.80 g/mol
LogP-0.75
Rot. Bonds2

About (2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride

(2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 120874133) has the molecular formula C9H20ClN3O3S and a molecular weight of 285.80 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride
PubChem CID120874133
Molecular FormulaC9H20ClN3O3S
Molecular Weight285.80 g/mol
Exact Mass285.09
IUPAC Name(2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride
SMILESC[C@@H](N)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1.Cl
InChIInChI=1S/C9H19N3O3S.ClH/c1-7-6-11(9(13)8(2)10)4-5-12(7)16(3,14)15;/h7-8H,4-6,10H2,1-3H3;1H/t7-,8+;/m0./s1
InChIKeyLTKJTYXVSRXLET-KZYPOYLOSA-N
XLogP-0.75
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride (CID 120874133) is (2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride is C[C@@H](N)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1.Cl.
What is the InChIKey of (2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is LTKJTYXVSRXLET-KZYPOYLOSA-N. The full InChI is InChI=1S/C9H19N3O3S.ClH/c1-7-6-11(9(13)8(2)10)4-5-12(7)16(3,14)15;/h7-8H,4-6,10H2,1-3H3;1H/t7-,8+;/m0./s1.
What are the key properties of (2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
(2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 285.80 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120874133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).