1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid

C18H25NO5S — CID 120540486

IUPAC1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCCc1ccc(C(=O)N(C)C2(C(=O)O)CCCCC2)cc1S(C)(=O)=O
InChIInChI=1S/C18H25NO5S/c1-4-13-8-9-14(12-15(13)25(3,23)24)16(20)19(2)18(17(21)22)10-6-5-7-11-18/h8-9,12H,4-7,10-11H2,1-3H3,(H,21,22)
InChIKeyWGCPJWZLWGHFNQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.51
Rot. Bonds5

About 1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid

1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120540486) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120540486
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
SMILESCCc1ccc(C(=O)N(C)C2(C(=O)O)CCCCC2)cc1S(C)(=O)=O
InChIInChI=1S/C18H25NO5S/c1-4-13-8-9-14(12-15(13)25(3,23)24)16(20)19(2)18(17(21)22)10-6-5-7-11-18/h8-9,12H,4-7,10-11H2,1-3H3,(H,21,22)
InChIKeyWGCPJWZLWGHFNQ-UHFFFAOYSA-N
XLogP2.51
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539598
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539250
4-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid
CID 120513958
1-[methyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120539772
1-[methyl-(2-oxo-1H-pyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539554
8-azaspiro[4.5]decan-8-yl-(4-ethyl-3-methylsulfonylphenyl)methanone
CID 146124156
1-[methyl-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539733
1-[methyl(pyridazine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539383
1-[[4-(2-methoxyethoxy)benzoyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539358
1-[(3-methoxy-4-propan-2-yloxybenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539762
1-[furan-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120540079

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid (CID 120540486) is 1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid is CCc1ccc(C(=O)N(C)C2(C(=O)O)CCCCC2)cc1S(C)(=O)=O.
What is the InChIKey of 1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WGCPJWZLWGHFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-4-13-8-9-14(12-15(13)25(3,23)24)16(20)19(2)18(17(21)22)10-6-5-7-11-18/h8-9,12H,4-7,10-11H2,1-3H3,(H,21,22).
What are the key properties of 1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid?
1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).