3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol

C17H28N2O3S — CID 97045250

IUPAC3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol
SMILESCCN(C[C@@H]1CCCN(S(C)(=O)=O)C1)[C@@H](C)c1cccc(O)c1
InChIInChI=1S/C17H28N2O3S/c1-4-18(14(2)16-8-5-9-17(20)11-16)12-15-7-6-10-19(13-15)23(3,21)22/h5,8-9,11,14-15,20H,4,6-7,10,12-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyJMAXQRQZIFFCDA-GJZGRUSLSA-N
MW340.49 g/mol
LogP2.45
Rot. Bonds6

About 3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol

3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol (PubChem CID 97045250) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol
PubChem CID97045250
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol
SMILESCCN(C[C@@H]1CCCN(S(C)(=O)=O)C1)[C@@H](C)c1cccc(O)c1
InChIInChI=1S/C17H28N2O3S/c1-4-18(14(2)16-8-5-9-17(20)11-16)12-15-7-6-10-19(13-15)23(3,21)22/h5,8-9,11,14-15,20H,4,6-7,10,12-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyJMAXQRQZIFFCDA-GJZGRUSLSA-N
XLogP2.45
TPSA60.85 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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol
CID 98792461
2-[(1-methylsulfonylpiperidin-3-yl)methyl-propan-2-ylamino]cyclohexan-1-ol
CID 84595718
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680
3-[3-chloro-2-(3-chlorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620403
3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620402
2-(1-methylsulfonylpiperidin-3-yl)-1-phenylethanamine
CID 79610284
2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]cyclohexan-1-ol
CID 102636407
3-[1-[3-(dimethylamino)propyl-ethylamino]ethyl]phenol
CID 103734415
4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine
CID 79612396
1-(3-chlorophenyl)-N-methyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609321
2-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-amine
CID 79619905
1-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 115278735

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol?
The IUPAC name of 3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol (CID 97045250) is 3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol.
What is the SMILES notation for 3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol?
The canonical SMILES for 3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol is CCN(C[C@@H]1CCCN(S(C)(=O)=O)C1)[C@@H](C)c1cccc(O)c1.
What is the InChIKey of 3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol?
The InChIKey is JMAXQRQZIFFCDA-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-4-18(14(2)16-8-5-9-17(20)11-16)12-15-7-6-10-19(13-15)23(3,21)22/h5,8-9,11,14-15,20H,4,6-7,10,12-13H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol?
3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol has a molecular weight of 340.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[ethyl-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]amino]ethyl]phenol is sourced from PubChem (CID 97045250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).