[2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C21H30N2O6S — CID 16528945

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H30N2O6S/c1-16-7-8-18(13-19(16)30(26,27)23-9-11-28-12-10-23)21(25)29-15-20(24)22-14-17-5-3-2-4-6-17/h7-8,13,17H,2-6,9-12,14-15H2,1H3,(H,22,24)
InChIKeyVGBYWAQWSYECFI-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.87
Rot. Bonds7

About [2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16528945) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16528945
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H30N2O6S/c1-16-7-8-18(13-19(16)30(26,27)23-9-11-28-12-10-23)21(25)29-15-20(24)22-14-17-5-3-2-4-6-17/h7-8,13,17H,2-6,9-12,14-15H2,1H3,(H,22,24)
InChIKeyVGBYWAQWSYECFI-UHFFFAOYSA-N
XLogP1.87
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 41056658
[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824861
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 7825374
[2-oxo-2-(1-phenylethylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528946
[2-(cyclooctylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4009487
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528590
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316003
1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 41447276
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 9291086
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7918875
[2-(2-methylpropylamino)-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667112

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 16528945) is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VGBYWAQWSYECFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-16-7-8-18(13-19(16)30(26,27)23-9-11-28-12-10-23)21(25)29-15-20(24)22-14-17-5-3-2-4-6-17/h7-8,13,17H,2-6,9-12,14-15H2,1H3,(H,22,24).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 438.55 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16528945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).