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

C21H30ClN5O3S — CID 169323684

IUPAC(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine
SMILESCn1nnc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C21H30ClN5O3S/c1-26-24-21(23-25-26)16-5-9-18(10-6-16)27-12-20(14-31(2,28)29)30-13-19(27)11-15-3-7-17(22)8-4-15/h3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3/t16?,18?,19-,20-/m1/s1
InChIKeyOQKSNWFMNJZQEI-PEVDHWGLSA-N
MW468.02 g/mol
LogP2.25
Rot. Bonds6

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

(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine (PubChem CID 169323684) has the molecular formula C21H30ClN5O3S and a molecular weight of 468.02 g/mol. Its IUPAC name is (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine.

Molecular Properties

Compound Name(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine
PubChem CID169323684
Molecular FormulaC21H30ClN5O3S
Molecular Weight468.02 g/mol
Exact Mass467.18
IUPAC Name(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine
SMILESCn1nnc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C21H30ClN5O3S/c1-26-24-21(23-25-26)16-5-9-18(10-6-16)27-12-20(14-31(2,28)29)30-13-19(27)11-15-3-7-17(22)8-4-15/h3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3/t16?,18?,19-,20-/m1/s1
InChIKeyOQKSNWFMNJZQEI-PEVDHWGLSA-N
XLogP2.25
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride
CID 170308623
(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine
CID 169323678
(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]-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-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
CID 170353863
[5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]methanol;ethane
CID 155576987
5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
CID 170358829
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
CID 170308659
5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane
CID 155577029
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid
CID 169320981

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine?
The IUPAC name of (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine (CID 169323684) is (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine.
What is the SMILES notation for (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine?
The canonical SMILES for (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine is Cn1nnc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@H]3Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine?
The InChIKey is OQKSNWFMNJZQEI-PEVDHWGLSA-N. The full InChI is InChI=1S/C21H30ClN5O3S/c1-26-24-21(23-25-26)16-5-9-18(10-6-16)27-12-20(14-31(2,28)29)30-13-19(27)11-15-3-7-17(22)8-4-15/h3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3/t16?,18?,19-,20-/m1/s1.
What are the key properties of (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine?
(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine has a molecular weight of 468.02 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine is sourced from PubChem (CID 169323684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).