4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile

C25H32ClN3O3S — CID 169320956

IUPAC4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cc1C#N
InChIInChI=1S/C25H32ClN3O3S/c1-28-14-20(12-23(28)13-27)19-5-9-22(10-6-19)29-15-25(17-33(2,30)31)32-16-24(29)11-18-3-7-21(26)8-4-18/h3-4,7-8,12,14,19,22,24-25H,5-6,9-11,15-17H2,1-2H3/t19?,22?,24-,25+/m0/s1
InChIKeyJYUXFRRKIVVTGU-HUUZWCPQSA-N
MW490.07 g/mol
LogP3.93
Rot. Bonds6

About 4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile

4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 169320956) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is 4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile
PubChem CID169320956
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC Name4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cc1C#N
InChIInChI=1S/C25H32ClN3O3S/c1-28-14-20(12-23(28)13-27)19-5-9-22(10-6-19)29-15-25(17-33(2,30)31)32-16-24(29)11-18-3-7-21(26)8-4-18/h3-4,7-8,12,14,19,22,24-25H,5-6,9-11,15-17H2,1-2H3/t19?,22?,24-,25+/m0/s1
InChIKeyJYUXFRRKIVVTGU-HUUZWCPQSA-N
XLogP3.93
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(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]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
CID 169320989
(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-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
CID 170308659
[5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]methanol;ethane
CID 155576987
5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
CID 170353863
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane
CID 170197281
2-[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholin-2-yl]methoxy]acetic acid
CID 169321054
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-cyclohexyl-2-methylmorpholine
CID 170197390

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile (CID 169320956) is 4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(C2CCC(N3C[C@H](CS(C)(=O)=O)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)cc1C#N.
What is the InChIKey of 4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is JYUXFRRKIVVTGU-HUUZWCPQSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-28-14-20(12-23(28)13-27)19-5-9-22(10-6-19)29-15-25(17-33(2,30)31)32-16-24(29)11-18-3-7-21(26)8-4-18/h3-4,7-8,12,14,19,22,24-25H,5-6,9-11,15-17H2,1-2H3/t19?,22?,24-,25+/m0/s1.
What are the key properties of 4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile?
4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 490.07 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 169320956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).