[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C21H31NO6S — CID 4177280

IUPAC[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C21H31NO6S/c1-14(2)18-10-7-16(4)11-19(18)28-21(24)13-27-20(23)12-22-29(25,26)17-8-5-15(3)6-9-17/h5-6,8-9,14,16,18-19,22H,7,10-13H2,1-4H3
InChIKeyRXEWNYZQGWEPRF-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.82
Rot. Bonds8

About [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 4177280) has the molecular formula C21H31NO6S and a molecular weight of 425.55 g/mol. Its IUPAC name is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID4177280
Molecular FormulaC21H31NO6S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C21H31NO6S/c1-14(2)18-10-7-16(4)11-19(18)28-21(24)13-27-20(23)12-22-29(25,26)17-8-5-15(3)6-9-17/h5-6,8-9,14,16,18-19,22H,7,10-13H2,1-4H3
InChIKeyRXEWNYZQGWEPRF-UHFFFAOYSA-N
XLogP2.82
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 7800440
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 25046647
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 3572871
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3519179
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2R)-2-hydroxybutanedioate
CID 139246700
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 51672581
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 25387671
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate
CID 2382381

Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 4177280) is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)OC2CC(C)CCC2C(C)C)cc1.
What is the InChIKey of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is RXEWNYZQGWEPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6S/c1-14(2)18-10-7-16(4)11-19(18)28-21(24)13-27-20(23)12-22-29(25,26)17-8-5-15(3)6-9-17/h5-6,8-9,14,16,18-19,22H,7,10-13H2,1-4H3.
What are the key properties of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 425.55 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4177280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).