(2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C18H23NO6S — CID 4211735

IUPAC(2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC1CCCCC1=O
InChIInChI=1S/C18H23NO6S/c1-13-6-7-14(26(22,23)19-8-10-24-11-9-19)12-15(13)18(21)25-17-5-3-2-4-16(17)20/h6-7,12,17H,2-5,8-11H2,1H3
InChIKeyTYLAKEVOZDYZIR-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.68
Rot. Bonds4

About (2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate

(2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 4211735) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is (2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID4211735
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name(2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC1CCCCC1=O
InChIInChI=1S/C18H23NO6S/c1-13-6-7-14(26(22,23)19-8-10-24-11-9-19)12-15(13)18(21)25-17-5-3-2-4-16(17)20/h6-7,12,17H,2-5,8-11H2,1H3
InChIKeyTYLAKEVOZDYZIR-UHFFFAOYSA-N
XLogP1.68
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 4211735) is (2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC1CCCCC1=O.
What is the InChIKey of (2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is TYLAKEVOZDYZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-13-6-7-14(26(22,23)19-8-10-24-11-9-19)12-15(13)18(21)25-17-5-3-2-4-16(17)20/h6-7,12,17H,2-5,8-11H2,1H3.
What are the key properties of (2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
(2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 381.45 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4211735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).