(2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride

C16H33ClN4O4S — CID 119730763

IUPAC(2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(S(=O)(=O)N2CC(C)OC(C)C2)CC1.Cl
InChIInChI=1S/C16H32N4O4S.ClH/c1-12(2)9-15(17)16(21)18-5-7-19(8-6-18)25(22,23)20-10-13(3)24-14(4)11-20;/h12-15H,5-11,17H2,1-4H3;1H/t13?,14?,15-;/m0./s1
InChIKeyKGBBDDCHRMPGIW-PRBKGMBASA-N
MW412.98 g/mol
LogP0.28
Rot. Bonds5

About (2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride

(2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride (PubChem CID 119730763) has the molecular formula C16H33ClN4O4S and a molecular weight of 412.98 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
PubChem CID119730763
Molecular FormulaC16H33ClN4O4S
Molecular Weight412.98 g/mol
Exact Mass412.19
IUPAC Name(2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(S(=O)(=O)N2CC(C)OC(C)C2)CC1.Cl
InChIInChI=1S/C16H32N4O4S.ClH/c1-12(2)9-15(17)16(21)18-5-7-19(8-6-18)25(22,23)20-10-13(3)24-14(4)11-20;/h12-15H,5-11,17H2,1-4H3;1H/t13?,14?,15-;/m0./s1
InChIKeyKGBBDDCHRMPGIW-PRBKGMBASA-N
XLogP0.28
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.98
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-1-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119899190
4-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]pentan-1-one
CID 120560564
4-[(2S)-2-amino-4-methylpentanoyl]piperazine-1-sulfonamide
CID 61157441
2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 48675846
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
2-amino-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-4-methylpentan-1-one
CID 102932545
(2S)-2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119836743
(2S)-2-amino-4-methyl-1-(2-methylmorpholin-4-yl)pentan-1-one
CID 61148533
(2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid
CID 125149387
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
(2S)-2-amino-4-methyl-1-piperidin-1-ylpentan-1-one
CID 22690990
1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid
CID 103931165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride (CID 119730763) is (2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride is CC(C)C[C@H](N)C(=O)N1CCN(S(=O)(=O)N2CC(C)OC(C)C2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
The InChIKey is KGBBDDCHRMPGIW-PRBKGMBASA-N. The full InChI is InChI=1S/C16H32N4O4S.ClH/c1-12(2)9-15(17)16(21)18-5-7-19(8-6-18)25(22,23)20-10-13(3)24-14(4)11-20;/h12-15H,5-11,17H2,1-4H3;1H/t13?,14?,15-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride has a molecular weight of 412.98 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 119730763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).