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

C23H32ClN3O3S — CID 169320923

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
SMILESCn1ccc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C23H32ClN3O3S/c1-26-12-11-23(25-26)18-5-9-20(10-6-18)27-14-22(16-31(2,28)29)30-15-21(27)13-17-3-7-19(24)8-4-17/h3-4,7-8,11-12,18,20-22H,5-6,9-10,13-16H2,1-2H3/t18?,20?,21-,22+/m0/s1
InChIKeyZIHZGQRVXLGBSB-WTXPMHKTSA-N
MW466.05 g/mol
LogP3.46
Rot. Bonds6

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

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine (PubChem CID 169320923) has the molecular formula C23H32ClN3O3S and a molecular weight of 466.05 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
PubChem CID169320923
Molecular FormulaC23H32ClN3O3S
Molecular Weight466.05 g/mol
Exact Mass465.19
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
SMILESCn1ccc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C23H32ClN3O3S/c1-26-12-11-23(25-26)18-5-9-20(10-6-18)27-14-22(16-31(2,28)29)30-15-21(27)13-17-3-7-19(24)8-4-17/h3-4,7-8,11-12,18,20-22H,5-6,9-10,13-16H2,1-2H3/t18?,20?,21-,22+/m0/s1
InChIKeyZIHZGQRVXLGBSB-WTXPMHKTSA-N
XLogP3.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.05
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4-fluoropyrazol-1-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320914
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine;hydrochloride
CID 169320988
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
CID 169320989
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169321033
N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 169321052
N-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride
CID 169321220
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine
CID 169321242
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1-propan-2-ylpyrazol-3-yl)cyclohexyl]morpholine;2,2,2-trifluoroacetic acid
CID 170308591
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid
CID 170308613
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-4-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;2,2,2-trifluoroacetic acid
CID 170308656
5-[(4-Chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(fluoromethyl)morpholine
CID 170353906
5-[(4-Chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfanylmethyl)morpholine
CID 170354857

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine (CID 169320923) is (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine is Cn1ccc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine?
The InChIKey is ZIHZGQRVXLGBSB-WTXPMHKTSA-N. The full InChI is InChI=1S/C23H32ClN3O3S/c1-26-12-11-23(25-26)18-5-9-20(10-6-18)27-14-22(16-31(2,28)29)30-15-21(27)13-17-3-7-19(24)8-4-17/h3-4,7-8,11-12,18,20-22H,5-6,9-10,13-16H2,1-2H3/t18?,20?,21-,22+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine?
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine has a molecular weight of 466.05 g/mol, XLogP of 3.46, 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-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine is sourced from PubChem (CID 169320923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).