4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid

C16H27NO5S — CID 120673871

IUPAC4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCC(C(=O)O)CC1)C1CCCCC1S(C)(=O)=O
InChIInChI=1S/C16H27NO5S/c1-17(13-5-3-4-6-14(13)23(2,21)22)15(18)11-7-9-12(10-8-11)16(19)20/h11-14H,3-10H2,1-2H3,(H,19,20)
InChIKeyIRSHGIVGLDEEHC-UHFFFAOYSA-N
MW345.46 g/mol
LogP1.69
Rot. Bonds4

About 4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673871) has the molecular formula C16H27NO5S and a molecular weight of 345.46 g/mol. Its IUPAC name is 4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673871
Molecular FormulaC16H27NO5S
Molecular Weight345.46 g/mol
Exact Mass345.16
IUPAC Name4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)C1CCC(C(=O)O)CC1)C1CCCCC1S(C)(=O)=O
InChIInChI=1S/C16H27NO5S/c1-17(13-5-3-4-6-14(13)23(2,21)22)15(18)11-7-9-12(10-8-11)16(19)20/h11-14H,3-10H2,1-2H3,(H,19,20)
InChIKeyIRSHGIVGLDEEHC-UHFFFAOYSA-N
XLogP1.69
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-methyl-N-(2-methylsulfonylcyclohexyl)cyclopentane-1-carboxamide;hydrochloride
CID 119803169
N-methyl-N-(2-methylsulfonylcyclohexyl)pyrrolidine-3-carboxamide
CID 119803196
4-[cycloheptyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784841
4-[cyclohexanecarbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 115270026
4-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]carbamoyl]benzoic acid
CID 125132908
3-cyclopropyl-1-methyl-1-[(1R,2R)-2-methylsulfonylcyclopentyl]urea
CID 96535798
2-(1-aminocyclobutyl)-N-methyl-N-(2-methylsulfonylcyclopentyl)acetamide
CID 91659756
N-(2-hydroxycyclohexyl)-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
CID 56923228
2-[cyclopentyl-(2-methylsulfonylcyclopentyl)amino]acetic acid
CID 65058653
N,3,5-trimethyl-N-(2-methylsulfonylcyclohexyl)furan-2-carboxamide
CID 71969741
2-(4-aminophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)acetamide;hydrochloride
CID 119803165
4-[methyl-(2-methylsulfonylcyclopentyl)amino]butanoic acid
CID 65068130

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120673871) is 4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid is CN(C(=O)C1CCC(C(=O)O)CC1)C1CCCCC1S(C)(=O)=O.
What is the InChIKey of 4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IRSHGIVGLDEEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5S/c1-17(13-5-3-4-6-14(13)23(2,21)22)15(18)11-7-9-12(10-8-11)16(19)20/h11-14H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 345.46 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methylsulfonylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).