1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C18H25NO5S — CID 120544615

IUPAC1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)NCC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C18H25NO5S/c1-2-25(23,24)15-8-6-14(7-9-15)12-16(20)19-13-18(17(21)22)10-4-3-5-11-18/h6-9H,2-5,10-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyORDWFAQKPIIMRR-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.17
Rot. Bonds7

About 1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544615) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544615
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)NCC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C18H25NO5S/c1-2-25(23,24)15-8-6-14(7-9-15)12-16(20)19-13-18(17(21)22)10-4-3-5-11-18/h6-9H,2-5,10-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyORDWFAQKPIIMRR-UHFFFAOYSA-N
XLogP2.17
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 71915475
1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369467
4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543391
1-[[[2-(4-hydroxyphenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449344
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311970
1-[[[2-(4-chlorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311997
1-[[[4-(methylsulfamoyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543852
1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543837
1-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544176
1-[[(4-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369298

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120544615) is 1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is CCS(=O)(=O)c1ccc(CC(=O)NCC2(C(=O)O)CCCCC2)cc1.
What is the InChIKey of 1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ORDWFAQKPIIMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-2-25(23,24)15-8-6-14(7-9-15)12-16(20)19-13-18(17(21)22)10-4-3-5-11-18/h6-9H,2-5,10-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).