1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

C17H23NO5S — CID 120543837

IUPAC1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)NCC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C17H23NO5S/c1-24(22,23)11-13-5-7-14(8-6-13)15(19)18-12-17(16(20)21)9-3-2-4-10-17/h5-8H,2-4,9-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyXCJNDIQMXZLOTF-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.00
Rot. Bonds6

About 1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120543837) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120543837
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)NCC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C17H23NO5S/c1-24(22,23)11-13-5-7-14(8-6-13)15(19)18-12-17(16(20)21)9-3-2-4-10-17/h5-8H,2-4,9-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyXCJNDIQMXZLOTF-UHFFFAOYSA-N
XLogP2.00
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(4-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369298
1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115435645
1-[[[4-(aminomethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433634
1-[[[4-(methylsulfamoyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543852
1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115432933
1-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544176
1-[[(4-butylbenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445142
1-[[(4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445281
1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107728192
N-[1-(aminomethyl)cyclopentyl]-4-(methylsulfonylmethyl)benzamide
CID 119565747
1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449901
1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544615

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120543837) is 1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is CS(=O)(=O)Cc1ccc(C(=O)NCC2(C(=O)O)CCCCC2)cc1.
What is the InChIKey of 1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XCJNDIQMXZLOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-24(22,23)11-13-5-7-14(8-6-13)15(19)18-12-17(16(20)21)9-3-2-4-10-17/h5-8H,2-4,9-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4-(methylsulfonylmethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120543837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).