3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol

C16H26N2O4S — CID 168594853

IUPAC3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol
SMILESCC1CCN(c2cc(NCC(O)CO)ccc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H26N2O4S/c1-12-5-7-18(8-6-12)15-9-13(17-10-14(20)11-19)3-4-16(15)23(2,21)22/h3-4,9,12,14,17,19-20H,5-8,10-11H2,1-2H3
InChIKeyCZGAUMWNMHLLKR-UHFFFAOYSA-N
MW342.46 g/mol
LogP1.09
Rot. Bonds6

About 3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol

3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol (PubChem CID 168594853) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol
PubChem CID168594853
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol
SMILESCC1CCN(c2cc(NCC(O)CO)ccc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H26N2O4S/c1-12-5-7-18(8-6-12)15-9-13(17-10-14(20)11-19)3-4-16(15)23(2,21)22/h3-4,9,12,14,17,19-20H,5-8,10-11H2,1-2H3
InChIKeyCZGAUMWNMHLLKR-UHFFFAOYSA-N
XLogP1.09
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol
CID 168594715
3-[3-fluoro-4-(4-methylpiperidin-1-yl)anilino]propane-1,2-diol
CID 168597205
1-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]piperidine-4-carboxamide
CID 168596836
3-[4-(2-methylpiperidin-1-yl)sulfonylanilino]propane-1,2-diol
CID 168595112
6-(2,3-dihydroxypropylamino)-1,3,3-trimethylindol-2-one
CID 168595777
(2R)-1-(4-methylpiperidin-1-yl)-3-(2-methylsulfonylanilino)propan-2-ol
CID 97023768
3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol
CID 168597315
N-[3-(2,3-dihydroxypropylamino)phenyl]cyclopropanesulfonamide
CID 168594420
1-[5-(2,3-dihydroxypropylamino)-2,3-dihydroindol-1-yl]ethanone
CID 168593573
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrrolidin-2-one
CID 168593452

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol?
The IUPAC name of 3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol (CID 168594853) is 3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol?
The canonical SMILES for 3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol is CC1CCN(c2cc(NCC(O)CO)ccc2S(C)(=O)=O)CC1.
What is the InChIKey of 3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol?
The InChIKey is CZGAUMWNMHLLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-12-5-7-18(8-6-12)15-9-13(17-10-14(20)11-19)3-4-16(15)23(2,21)22/h3-4,9,12,14,17,19-20H,5-8,10-11H2,1-2H3.
What are the key properties of 3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol?
3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol has a molecular weight of 342.46 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperidin-1-yl)-4-methylsulfonylanilino]propane-1,2-diol is sourced from PubChem (CID 168594853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).