[3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium

C18H27ClNO4S+ — CID 7241687

IUPAC[3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium
SMILESC[NH+](C)CCC(=O)O[C@H]1CCCC[C@H]1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO4S/c1-20(2)12-11-18(21)24-16-5-3-4-6-17(16)25(22,23)13-14-7-9-15(19)10-8-14/h7-10,16-17H,3-6,11-13H2,1-2H3/p+1/t16-,17+/m0/s1
InChIKeyDEJVZAYUUCJCJY-DLBZAZTESA-O
MW388.94 g/mol
LogP1.64
Rot. Bonds7

About [3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium

[3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium (PubChem CID 7241687) has the molecular formula C18H27ClNO4S+ and a molecular weight of 388.94 g/mol. Its IUPAC name is [3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium.

Molecular Properties

Compound Name[3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium
PubChem CID7241687
Molecular FormulaC18H27ClNO4S+
Molecular Weight388.94 g/mol
Exact Mass388.13
IUPAC Name[3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium
SMILESC[NH+](C)CCC(=O)O[C@H]1CCCC[C@H]1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO4S/c1-20(2)12-11-18(21)24-16-5-3-4-6-17(16)25(22,23)13-14-7-9-15(19)10-8-14/h7-10,16-17H,3-6,11-13H2,1-2H3/p+1/t16-,17+/m0/s1
InChIKeyDEJVZAYUUCJCJY-DLBZAZTESA-O
XLogP1.64
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium?
The IUPAC name of [3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium (CID 7241687) is [3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium.
What is the SMILES notation for [3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium?
The canonical SMILES for [3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium is C[NH+](C)CCC(=O)O[C@H]1CCCC[C@H]1S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of [3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium?
The InChIKey is DEJVZAYUUCJCJY-DLBZAZTESA-O. The full InChI is InChI=1S/C18H26ClNO4S/c1-20(2)12-11-18(21)24-16-5-3-4-6-17(16)25(22,23)13-14-7-9-15(19)10-8-14/h7-10,16-17H,3-6,11-13H2,1-2H3/p+1/t16-,17+/m0/s1.
What are the key properties of [3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium?
[3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium has a molecular weight of 388.94 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2R)-2-[(4-chlorophenyl)methylsulfonyl]cyclohexyl]oxy-3-oxopropyl]-dimethylazanium is sourced from PubChem (CID 7241687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).