4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid

C11H19NO5S — CID 63784503

IUPAC4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)CCNC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C11H19NO5S/c1-18(16,17)7-6-12-10(13)8-2-4-9(5-3-8)11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyDDSRNVYUZQGTRG-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.04
Rot. Bonds5

About 4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid

4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 63784503) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID63784503
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)CCNC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C11H19NO5S/c1-18(16,17)7-6-12-10(13)8-2-4-9(5-3-8)11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyDDSRNVYUZQGTRG-UHFFFAOYSA-N
XLogP0.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylsulfonylethyl)cyclopropanecarboxamide
CID 61066556
4-[2-(ethylsulfamoyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106341830
3-[2-(methylsulfamoyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114174954
4-[2-(diethylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784312
4-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63782655
4-[2-(benzylsulfamoyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672900
4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63858507
4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783349
4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674071
4-[3-(diethylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783797
4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 106223186
4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid
CID 107817708

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 63784503) is 4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid is CS(=O)(=O)CCNC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is DDSRNVYUZQGTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-18(16,17)7-6-12-10(13)8-2-4-9(5-3-8)11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid?
4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63784503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).