Oclacitinib

C15H23N5O2SCAS 1208319-26-9337.44 g/mol

Open in Covalent MOL file
NHSOONNNHN
SulfonamideTertiary amine

Properties

Molecular formula
C15H23N5O2S
Molar mass
337.44 g/mol
Exact mass
337.1572 Da
logP
1.50Crippen estimate
Polar surface area
91.0 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1208319-26-9
SMILES
CNS(=O)(=O)CC1CCC(CC1)N(C)C2=NC=NC3=C2C=CN3
InChIKey
HJWLJNBZVZDLAQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)

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Type any one amount. The others follow from the molar mass.

Work with Oclacitinib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Oclacitinib maleate1208319-27-0Salt, defined stereoisomer

Similar compounds

N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine477600-74-148 % similar N-Methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine477600-73-041 % similar Epitofacitinib, (3R,4S)-1092578-46-540 % similar (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile1092578-48-740 % similar Tofacitinib477600-75-240 % similar 2-(7H-Pyrrolo[2,3-D]pyrimidin-4-yl)isoindoline-1,3-dione741686-49-735 % similar Capivasertib1143532-39-135 % similar Tofacitinib citrate540737-29-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook