(3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol

C16H26N2O4S — CID 131898784

IUPAC(3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol
SMILESCOc1cc(C)ccc1S(=O)(=O)N1CC[C@@H](CN(C)C)[C@H](O)C1
InChIInChI=1S/C16H26N2O4S/c1-12-5-6-16(15(9-12)22-4)23(20,21)18-8-7-13(10-17(2)3)14(19)11-18/h5-6,9,13-14,19H,7-8,10-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyZYDAZTAZYNEGQU-UONOGXRCSA-N
MW342.46 g/mol
LogP0.94
Rot. Bonds5

About (3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol

(3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol (PubChem CID 131898784) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is (3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol
PubChem CID131898784
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name(3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol
SMILESCOc1cc(C)ccc1S(=O)(=O)N1CC[C@@H](CN(C)C)[C@H](O)C1
InChIInChI=1S/C16H26N2O4S/c1-12-5-6-16(15(9-12)22-4)23(20,21)18-8-7-13(10-17(2)3)14(19)11-18/h5-6,9,13-14,19H,7-8,10-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyZYDAZTAZYNEGQU-UONOGXRCSA-N
XLogP0.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol with MolForge

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Related Compounds

1-(2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 39730617
(3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol
CID 131915170
(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
CID 131932032
(3R,4S)-1-(2-methoxy-4-methylphenyl)sulfonyl-3,4-dimethylpiperidin-4-ol
CID 72905567
1-[7-(2-methoxy-4-methylphenyl)sulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]-N,N-dimethylmethanamine
CID 131639017
(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135093155
[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 86283254
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589701
(3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124808067
4-(2-methoxyethyl)-8-(2-methoxy-4-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 133140359
1-(2-methoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1143543
(4R,5S)-4-methoxy-7-(2-methoxy-4-methylphenyl)sulfonyl-7-azaspiro[4.5]decane
CID 135108128

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol?
The IUPAC name of (3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol (CID 131898784) is (3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol is COc1cc(C)ccc1S(=O)(=O)N1CC[C@@H](CN(C)C)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol?
The InChIKey is ZYDAZTAZYNEGQU-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-12-5-6-16(15(9-12)22-4)23(20,21)18-8-7-13(10-17(2)3)14(19)11-18/h5-6,9,13-14,19H,7-8,10-11H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol?
(3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol has a molecular weight of 342.46 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol is sourced from PubChem (CID 131898784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).