1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

C18H31ClN2O3S — CID 120710901

IUPAC1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC(C(C)N)C2)cc1C(C)C.Cl
InChIInChI=1S/C18H30N2O3S.ClH/c1-12(2)16-10-18(13(3)9-17(16)23-5)24(21,22)20-8-6-7-15(11-20)14(4)19;/h9-10,12,14-15H,6-8,11,19H2,1-5H3;1H
InChIKeyFFBMWECIAMCBOM-UHFFFAOYSA-N
MW390.98 g/mol
LogP3.30
Rot. Bonds5

About 1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 120710901) has the molecular formula C18H31ClN2O3S and a molecular weight of 390.98 g/mol. Its IUPAC name is 1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID120710901
Molecular FormulaC18H31ClN2O3S
Molecular Weight390.98 g/mol
Exact Mass390.17
IUPAC Name1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC(C(C)N)C2)cc1C(C)C.Cl
InChIInChI=1S/C18H30N2O3S.ClH/c1-12(2)16-10-18(13(3)9-17(16)23-5)24(21,22)20-8-6-7-15(11-20)14(4)19;/h9-10,12,14-15H,6-8,11,19H2,1-5H3;1H
InChIKeyFFBMWECIAMCBOM-UHFFFAOYSA-N
XLogP3.30
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.98
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120709112
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 120709113
2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727051
1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710861
1-[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120709083
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974814
1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
1-[1-(2,6-dimethoxyphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710896
N-(cyclopropylmethyl)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-4-amine
CID 120711446

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 120710901) is 1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is COc1cc(C)c(S(=O)(=O)N2CCCC(C(C)N)C2)cc1C(C)C.Cl.
What is the InChIKey of 1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is FFBMWECIAMCBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S.ClH/c1-12(2)16-10-18(13(3)9-17(16)23-5)24(21,22)20-8-6-7-15(11-20)14(4)19;/h9-10,12,14-15H,6-8,11,19H2,1-5H3;1H.
What are the key properties of 1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 390.98 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120710901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).