1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid

C11H19NO4S — CID 83214139

IUPAC1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESC=CCS(=O)(=O)NC1CCCCC1(C)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-3-8-17(15,16)12-9-6-4-5-7-11(9,2)10(13)14/h3,9,12H,1,4-8H2,2H3,(H,13,14)
InChIKeyRPYZIHJCQWZGIV-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.13
Rot. Bonds5

About 1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid

1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid (PubChem CID 83214139) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid
PubChem CID83214139
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESC=CCS(=O)(=O)NC1CCCCC1(C)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-3-8-17(15,16)12-9-6-4-5-7-11(9,2)10(13)14/h3,9,12H,1,4-8H2,2H3,(H,13,14)
InChIKeyRPYZIHJCQWZGIV-UHFFFAOYSA-N
XLogP1.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid (CID 83214139) is 1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid is C=CCS(=O)(=O)NC1CCCCC1(C)C(=O)O.
What is the InChIKey of 1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is RPYZIHJCQWZGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-3-8-17(15,16)12-9-6-4-5-7-11(9,2)10(13)14/h3,9,12H,1,4-8H2,2H3,(H,13,14).
What are the key properties of 1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid?
1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 261.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(prop-2-enylsulfonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).