1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid

C12H23NO4S — CID 61292658

IUPAC1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid
SMILESCCCCS(=O)(=O)NC1(C(=O)O)CCCCC1C
InChIInChI=1S/C12H23NO4S/c1-3-4-9-18(16,17)13-12(11(14)15)8-6-5-7-10(12)2/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyWRFIGZJRJJBFFH-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.74
Rot. Bonds6

About 1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid

1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid (PubChem CID 61292658) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid
PubChem CID61292658
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid
SMILESCCCCS(=O)(=O)NC1(C(=O)O)CCCCC1C
InChIInChI=1S/C12H23NO4S/c1-3-4-9-18(16,17)13-12(11(14)15)8-6-5-7-10(12)2/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyWRFIGZJRJJBFFH-UHFFFAOYSA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(pentanoylamino)cyclohexane-1-carboxylic acid
CID 61293760
1-(methoxycarbonylsulfamoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 114462405
1-[(butylsulfonylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433192
1-acetamido-2-methylcyclohexane-1-carboxylic acid
CID 61292640
1-(cycloheptylamino)-2-methylcyclohexane-1-carboxylic acid
CID 60997493
N-[1-(hydroxymethyl)cyclobutyl]butane-1-sulfonamide
CID 115903061
1-[(2-fluorophenyl)sulfonylamino]-2-methylcyclohexane-1-carboxylic acid
CID 61292850
2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid
CID 104517539
1-[(2,2-dimethylcyclopropyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 115000314
4-methyl-1-(propylsulfonylamino)cyclohexane-1-carboxylic acid
CID 43163311
1-(cyclohexanecarbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 61293575
1-[(2-methoxyacetyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61295410

Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid (CID 61292658) is 1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid is CCCCS(=O)(=O)NC1(C(=O)O)CCCCC1C.
What is the InChIKey of 1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is WRFIGZJRJJBFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-3-4-9-18(16,17)13-12(11(14)15)8-6-5-7-10(12)2/h10,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid?
1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 277.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfonylamino)-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61292658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).