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

C21H29ClN4O3S — CID 169323678

IUPAC(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine
SMILESCS(=O)(=O)C[C@H]1CN(C2CCC(n3cncn3)CC2)[C@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C21H29ClN4O3S/c1-30(27,28)13-21-11-25(18-6-8-19(9-7-18)26-15-23-14-24-26)20(12-29-21)10-16-2-4-17(22)5-3-16/h2-5,14-15,18-21H,6-13H2,1H3/t18?,19?,20-,21-/m1/s1
InChIKeyJCOBUKKRUDUWSZ-TZWRJOPASA-N
MW453.01 g/mol
LogP2.77
Rot. Bonds6

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

(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine (PubChem CID 169323678) has the molecular formula C21H29ClN4O3S and a molecular weight of 453.01 g/mol. Its IUPAC name is (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine.

Molecular Properties

Compound Name(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine
PubChem CID169323678
Molecular FormulaC21H29ClN4O3S
Molecular Weight453.01 g/mol
Exact Mass452.16
IUPAC Name(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine
SMILESCS(=O)(=O)C[C@H]1CN(C2CCC(n3cncn3)CC2)[C@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C21H29ClN4O3S/c1-30(27,28)13-21-11-25(18-6-8-19(9-7-18)26-15-23-14-24-26)20(12-29-21)10-16-2-4-17(22)5-3-16/h2-5,14-15,18-21H,6-13H2,1H3/t18?,19?,20-,21-/m1/s1
InChIKeyJCOBUKKRUDUWSZ-TZWRJOPASA-N
XLogP2.77
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320923
(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine
CID 169323684
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320974
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride
CID 170308623
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
CID 169320989
4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile
CID 169320956
[5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]methanol;ethane
CID 155576987
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane
CID 170197281
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-cyclohexyl-2-methylmorpholine
CID 170197390
5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane
CID 155577029
5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
CID 170353863
5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
CID 170358829

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine?
The IUPAC name of (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine (CID 169323678) is (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine.
What is the SMILES notation for (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine?
The canonical SMILES for (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine is CS(=O)(=O)C[C@H]1CN(C2CCC(n3cncn3)CC2)[C@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine?
The InChIKey is JCOBUKKRUDUWSZ-TZWRJOPASA-N. The full InChI is InChI=1S/C21H29ClN4O3S/c1-30(27,28)13-21-11-25(18-6-8-19(9-7-18)26-15-23-14-24-26)20(12-29-21)10-16-2-4-17(22)5-3-16/h2-5,14-15,18-21H,6-13H2,1H3/t18?,19?,20-,21-/m1/s1.
What are the key properties of (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine?
(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine has a molecular weight of 453.01 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine is sourced from PubChem (CID 169323678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).