[1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine

C17H28N2O3S — CID 120718960

IUPAC[1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCC(OC)CC2CN)cc1
InChIInChI=1S/C17H28N2O3S/c1-4-13(2)14-5-7-17(8-6-14)23(20,21)19-10-9-16(22-3)11-15(19)12-18/h5-8,13,15-16H,4,9-12,18H2,1-3H3
InChIKeyJWTXKEMBRGSGCA-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.33
Rot. Bonds6

About [1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine

[1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine (PubChem CID 120718960) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is [1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
PubChem CID120718960
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name[1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCC(OC)CC2CN)cc1
InChIInChI=1S/C17H28N2O3S/c1-4-13(2)14-5-7-17(8-6-14)23(20,21)19-10-9-16(22-3)11-15(19)12-18/h5-8,13,15-16H,4,9-12,18H2,1-3H3
InChIKeyJWTXKEMBRGSGCA-UHFFFAOYSA-N
XLogP2.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120876159
[4-methoxy-1-(1H-pyrrol-3-ylsulfonyl)piperidin-2-yl]methanamine
CID 112622437
(4-methoxy-1-naphthalen-2-ylsulfonylpiperidin-2-yl)methanamine
CID 120718734
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methoxypiperidin-2-yl]methanamine
CID 120718968
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methoxypiperidin-2-yl]methanamine
CID 120718928
[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963645
[4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 103441467
[1-(2,6-dichlorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718815
[1-(5-chlorothiophen-2-yl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
CID 112622460
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile
CID 112622473
[1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718751
[1-(5-fluoro-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718980

Frequently Asked Questions

What is the IUPAC name of [1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine?
The IUPAC name of [1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine (CID 120718960) is [1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine.
What is the SMILES notation for [1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine?
The canonical SMILES for [1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine is CCC(C)c1ccc(S(=O)(=O)N2CCC(OC)CC2CN)cc1.
What is the InChIKey of [1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine?
The InChIKey is JWTXKEMBRGSGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-4-13(2)14-5-7-17(8-6-14)23(20,21)19-10-9-16(22-3)11-15(19)12-18/h5-8,13,15-16H,4,9-12,18H2,1-3H3.
What are the key properties of [1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine?
[1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine has a molecular weight of 340.49 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine is sourced from PubChem (CID 120718960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).