(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol

C14H21FN2O3S — CID 131919037

IUPAC(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
SMILESCc1ccc(F)cc1S(=O)(=O)N1CC[C@H](N(C)C)[C@@H](O)C1
InChIInChI=1S/C14H21FN2O3S/c1-10-4-5-11(15)8-14(10)21(19,20)17-7-6-12(16(2)3)13(18)9-17/h4-5,8,12-13,18H,6-7,9H2,1-3H3/t12-,13-/m0/s1
InChIKeyXPEKGUNTXSHFDX-STQMWFEESA-N
MW316.40 g/mol
LogP0.82
Rot. Bonds3

About (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol

(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol (PubChem CID 131919037) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
PubChem CID131919037
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
SMILESCc1ccc(F)cc1S(=O)(=O)N1CC[C@H](N(C)C)[C@@H](O)C1
InChIInChI=1S/C14H21FN2O3S/c1-10-4-5-11(15)8-14(10)21(19,20)17-7-6-12(16(2)3)13(18)9-17/h4-5,8,12-13,18H,6-7,9H2,1-3H3/t12-,13-/m0/s1
InChIKeyXPEKGUNTXSHFDX-STQMWFEESA-N
XLogP0.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 131921248
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 80672227
1-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977686
1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132458
1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine
CID 43344378
3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397617
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978245

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol?
The IUPAC name of (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol (CID 131919037) is (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol is Cc1ccc(F)cc1S(=O)(=O)N1CC[C@H](N(C)C)[C@@H](O)C1.
What is the InChIKey of (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol?
The InChIKey is XPEKGUNTXSHFDX-STQMWFEESA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-10-4-5-11(15)8-14(10)21(19,20)17-7-6-12(16(2)3)13(18)9-17/h4-5,8,12-13,18H,6-7,9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol?
(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol has a molecular weight of 316.40 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol is sourced from PubChem (CID 131919037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).