1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride

C13H21ClN2O5S2 — CID 120998796

IUPAC1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCOc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCCC(N)C1.Cl
InChIInChI=1S/C13H20N2O5S2.ClH/c1-20-12-6-5-11(21(2,16)17)8-13(12)22(18,19)15-7-3-4-10(14)9-15;/h5-6,8,10H,3-4,7,9,14H2,1-2H3;1H
InChIKeyKMSPHXPBWHTITR-UHFFFAOYSA-N
MW384.91 g/mol
LogP0.63
Rot. Bonds4

About 1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride

1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride (PubChem CID 120998796) has the molecular formula C13H21ClN2O5S2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride
PubChem CID120998796
Molecular FormulaC13H21ClN2O5S2
Molecular Weight384.91 g/mol
Exact Mass384.06
IUPAC Name1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride
SMILESCOc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCCC(N)C1.Cl
InChIInChI=1S/C13H20N2O5S2.ClH/c1-20-12-6-5-11(21(2,16)17)8-13(12)22(18,19)15-7-3-4-10(14)9-15;/h5-6,8,10H,3-4,7,9,14H2,1-2H3;1H
InChIKeyKMSPHXPBWHTITR-UHFFFAOYSA-N
XLogP0.63
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluoro-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 43455224
(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-amine
CID 93217040
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-3-amine
CID 119959644
1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 119971740
(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 129380794
(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962752
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
1-(2-bromo-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 120706073
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-3-amine
CID 28540026
2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727155

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride?
The IUPAC name of 1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride (CID 120998796) is 1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride?
The canonical SMILES for 1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride is COc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCCC(N)C1.Cl.
What is the InChIKey of 1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride?
The InChIKey is KMSPHXPBWHTITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S2.ClH/c1-20-12-6-5-11(21(2,16)17)8-13(12)22(18,19)15-7-3-4-10(14)9-15;/h5-6,8,10H,3-4,7,9,14H2,1-2H3;1H.
What are the key properties of 1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride?
1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 120998796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).