2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid

C18H25NO6S — CID 120545898

IUPAC2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)NC2(C)CCCCC2C(=O)O)cc1
InChIInChI=1S/C18H25NO6S/c1-18(10-4-3-5-15(18)17(21)22)19-16(20)13-6-8-14(9-7-13)26(23,24)12-11-25-2/h6-9,15H,3-5,10-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyXUQBZJWTYDXCLE-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.87
Rot. Bonds7

About 2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid

2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120545898) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120545898
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCOCCS(=O)(=O)c1ccc(C(=O)NC2(C)CCCCC2C(=O)O)cc1
InChIInChI=1S/C18H25NO6S/c1-18(10-4-3-5-15(18)17(21)22)19-16(20)13-6-8-14(9-7-13)26(23,24)12-11-25-2/h6-9,15H,3-5,10-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyXUQBZJWTYDXCLE-UHFFFAOYSA-N
XLogP1.87
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[[4-(methylsulfamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545331
2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546510
2-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120546347
2-[(4-fluoro-3-methoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545433
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545390
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364967
2-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120545135
4-(2-methoxyethylsulfonyl)-N-methylsulfonylbenzamide
CID 56800656
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545944
2-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545622

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid (CID 120545898) is 2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid is COCCS(=O)(=O)c1ccc(C(=O)NC2(C)CCCCC2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is XUQBZJWTYDXCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-18(10-4-3-5-15(18)17(21)22)19-16(20)13-6-8-14(9-7-13)26(23,24)12-11-25-2/h6-9,15H,3-5,10-12H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid?
2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).