4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride

C14H30ClN3O5S — CID 120594194

IUPAC4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1.Cl
InChIInChI=1S/C14H29N3O5S.ClH/c1-12(2)22-8-9-23(19,20)17-6-4-16(5-7-17)14(18)10-13(11-15)21-3;/h12-13H,4-11,15H2,1-3H3;1H
InChIKeyOJYVLRVFMVOIIA-UHFFFAOYSA-N
MW387.93 g/mol
LogP-0.33
Rot. Bonds9

About 4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride

4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 120594194) has the molecular formula C14H30ClN3O5S and a molecular weight of 387.93 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID120594194
Molecular FormulaC14H30ClN3O5S
Molecular Weight387.93 g/mol
Exact Mass387.16
IUPAC Name4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1.Cl
InChIInChI=1S/C14H29N3O5S.ClH/c1-12(2)22-8-9-23(19,20)17-6-4-16(5-7-17)14(18)10-13(11-15)21-3;/h12-13H,4-11,15H2,1-3H3;1H
InChIKeyOJYVLRVFMVOIIA-UHFFFAOYSA-N
XLogP-0.33
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119343269
(2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119818068
(1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride
CID 119343297
4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
CID 120587104
1-methyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 79229270
4-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120587450
4-amino-1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120586981
1-(2-propan-2-yloxyethylsulfonyl)azepane
CID 79229911
3-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 79594001
1-(4-ethylsulfonylpiperazin-1-yl)-2-propan-2-yloxyethanone
CID 46199859
[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119343283
2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide
CID 79594381

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride (CID 120594194) is 4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride is COC(CN)CC(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1.Cl.
What is the InChIKey of 4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is OJYVLRVFMVOIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O5S.ClH/c1-12(2)22-8-9-23(19,20)17-6-4-16(5-7-17)14(18)10-13(11-15)21-3;/h12-13H,4-11,15H2,1-3H3;1H.
What are the key properties of 4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 387.93 g/mol, XLogP of -0.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 120594194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).