1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine

C17H28N2O4S — CID 124683067

IUPAC1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@@H](CNC)C2)cc1OCC
InChIInChI=1S/C17H28N2O4S/c1-4-22-16-9-8-15(11-17(16)23-5-2)24(20,21)19-10-6-7-14(13-19)12-18-3/h8-9,11,14,18H,4-7,10,12-13H2,1-3H3/t14-/m0/s1
InChIKeyNOWIKIKKLABOSI-AWEZNQCLSA-N
MW356.49 g/mol
LogP2.10
Rot. Bonds8

About 1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine

1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine (PubChem CID 124683067) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
PubChem CID124683067
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@@H](CNC)C2)cc1OCC
InChIInChI=1S/C17H28N2O4S/c1-4-22-16-9-8-15(11-17(16)23-5-2)24(20,21)19-10-6-7-14(13-19)12-18-3/h8-9,11,14,18H,4-7,10,12-13H2,1-3H3/t14-/m0/s1
InChIKeyNOWIKIKKLABOSI-AWEZNQCLSA-N
XLogP2.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 125118085
1-[(3S)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124684745
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
N-methyl-1-[1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119960899
1-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961417
1-[1-(3-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961100
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
1-[1-(3-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961401
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961182
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329
1-[1-(3-iodophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961461
1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine (CID 124683067) is 1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine is CCOc1ccc(S(=O)(=O)N2CCC[C@@H](CNC)C2)cc1OCC.
What is the InChIKey of 1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The InChIKey is NOWIKIKKLABOSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-4-22-16-9-8-15(11-17(16)23-5-2)24(20,21)19-10-6-7-14(13-19)12-18-3/h8-9,11,14,18H,4-7,10,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine has a molecular weight of 356.49 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 124683067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).