(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride

C24H36Cl3N3O3S — CID 170308623

About (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride (PubChem CID 170308623) has the molecular formula C24H36Cl3N3O3S and a molecular weight of 553.00 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride.

Molecular Properties

• Compound Name: (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride
• PubChem CID: 170308623
• Molecular Formula: C24H36Cl3N3O3S
• Molecular Weight: 553.00 g/mol
• Exact Mass: 551.15
• IUPAC Name: (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride
• SMILES: Cc1cc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.Cl.Cl
• InChI: InChI=1S/C24H34ClN3O3S.2ClH/c1-17-12-24(26-27(17)2)19-6-10-21(11-7-19)28-14-23(16-32(3,29)30)31-15-22(28)13-18-4-8-20(25)9-5-18;;/h4-5,8-9,12,19,21-23H,6-7,10-11,13-16H2,1-3H3;2*1H/t19?,21?,22-,23+;;/m0../s1
• InChIKey: CYEQENOISQOHPL-FCMFYGHLSA-N
• XLogP: 4.61
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.00
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride?

The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride (CID 170308623) is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride.

What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride?

The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride is Cc1cc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.Cl.Cl.

What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride?

The InChIKey is CYEQENOISQOHPL-FCMFYGHLSA-N. The full InChI is InChI=1S/C24H34ClN3O3S.2ClH/c1-17-12-24(26-27(17)2)19-6-10-21(11-7-19)28-14-23(16-32(3,29)30)31-15-22(28)13-18-4-8-20(25)9-5-18;;/h4-5,8-9,12,19,21-23H,6-7,10-11,13-16H2,1-3H3;2*1H/t19?,21?,22-,23+;;/m0../s1.

What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride?

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride has a molecular weight of 553.00 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride is sourced from PubChem (CID 170308623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).