(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol

C14H22N2O3S — CID 98106436

IUPAC(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](N)[C@@H](O)C(C)(C)C2)cc1
InChIInChI=1S/C14H22N2O3S/c1-10-4-6-11(7-5-10)20(18,19)16-8-12(15)13(17)14(2,3)9-16/h4-7,12-13,17H,8-9,15H2,1-3H3/t12-,13-/m1/s1
InChIKeyOXXVELQRWFHQRQ-CHWSQXEVSA-N
MW298.41 g/mol
LogP0.71
Rot. Bonds2

About (4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol

(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol (PubChem CID 98106436) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is (4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol.

Molecular Properties

Compound Name(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
PubChem CID98106436
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](N)[C@@H](O)C(C)(C)C2)cc1
InChIInChI=1S/C14H22N2O3S/c1-10-4-6-11(7-5-10)20(18,19)16-8-12(15)13(17)14(2,3)9-16/h4-7,12-13,17H,8-9,15H2,1-3H3/t12-,13-/m1/s1
InChIKeyOXXVELQRWFHQRQ-CHWSQXEVSA-N
XLogP0.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 21475417
methyl 4-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonyl]benzoate
CID 155664870
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
5-ethoxy-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135054158
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
3-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trichloroethyl)pyrrolidine
CID 12063563
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol?
The IUPAC name of (4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol (CID 98106436) is (4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol.
What is the SMILES notation for (4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol?
The canonical SMILES for (4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol is Cc1ccc(S(=O)(=O)N2C[C@@H](N)[C@@H](O)C(C)(C)C2)cc1.
What is the InChIKey of (4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol?
The InChIKey is OXXVELQRWFHQRQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10-4-6-11(7-5-10)20(18,19)16-8-12(15)13(17)14(2,3)9-16/h4-7,12-13,17H,8-9,15H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol?
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol has a molecular weight of 298.41 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol is sourced from PubChem (CID 98106436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).