1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid

C12H21NO4S — CID 64987307

IUPAC1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NS(=O)(=O)CC2CC2)(C(=O)O)CC1
InChIInChI=1S/C12H21NO4S/c1-9-4-6-12(7-5-9,11(14)15)13-18(16,17)8-10-2-3-10/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyJTWOWZCUWHXWMO-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.35
Rot. Bonds5

About 1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid

1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 64987307) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID64987307
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NS(=O)(=O)CC2CC2)(C(=O)O)CC1
InChIInChI=1S/C12H21NO4S/c1-9-4-6-12(7-5-9,11(14)15)13-18(16,17)8-10-2-3-10/h9-10,13H,2-8H2,1H3,(H,14,15)
InChIKeyJTWOWZCUWHXWMO-UHFFFAOYSA-N
XLogP1.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid (CID 64987307) is 1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NS(=O)(=O)CC2CC2)(C(=O)O)CC1.
What is the InChIKey of 1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is JTWOWZCUWHXWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-9-4-6-12(7-5-9,11(14)15)13-18(16,17)8-10-2-3-10/h9-10,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid?
1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethylsulfonylamino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 64987307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).