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

C15H23FN2O3S — CID 131915170

IUPAC(3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](CN(C)C)[C@H](O)C2)cc1F
InChIInChI=1S/C15H23FN2O3S/c1-11-4-5-13(8-14(11)16)22(20,21)18-7-6-12(9-17(2)3)15(19)10-18/h4-5,8,12,15,19H,6-7,9-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyNMJUVYHJMIEULE-SWLSCSKDSA-N
MW330.43 g/mol
LogP1.07
Rot. Bonds4

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

(3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol (PubChem CID 131915170) has the molecular formula C15H23FN2O3S and a molecular weight of 330.43 g/mol. Its IUPAC name is (3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol
PubChem CID131915170
Molecular FormulaC15H23FN2O3S
Molecular Weight330.43 g/mol
Exact Mass330.14
IUPAC Name(3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](CN(C)C)[C@H](O)C2)cc1F
InChIInChI=1S/C15H23FN2O3S/c1-11-4-5-13(8-14(11)16)22(20,21)18-7-6-12(9-17(2)3)15(19)10-18/h4-5,8,12,15,19H,6-7,9-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyNMJUVYHJMIEULE-SWLSCSKDSA-N
XLogP1.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700
(3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol
CID 131898784
1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 155823226
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-N,N-dimethylpyridine-3-carboxamide
CID 91904282
5-[4-[(dimethylamino)methyl]piperidin-1-yl]sulfonyl-2-fluoroaniline
CID 61140049
(3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135101396
3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 110089134
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
N-(3-ethoxypropyl)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 86988855

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol?
The IUPAC name of (3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol (CID 131915170) is (3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol is Cc1ccc(S(=O)(=O)N2CC[C@@H](CN(C)C)[C@H](O)C2)cc1F.
What is the InChIKey of (3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol?
The InChIKey is NMJUVYHJMIEULE-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H23FN2O3S/c1-11-4-5-13(8-14(11)16)22(20,21)18-7-6-12(9-17(2)3)15(19)10-18/h4-5,8,12,15,19H,6-7,9-10H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of (3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol?
(3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol has a molecular weight of 330.43 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(dimethylamino)methyl]-1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-3-ol is sourced from PubChem (CID 131915170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).