3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid

C12H23NO4S — CID 55261299

IUPAC3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)CCS(=O)(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H23NO4S/c1-9(2)6-7-18(16,17)13-11-5-3-4-10(8-11)12(14)15/h9-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyYRXAKGOTAOTNKQ-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.60
Rot. Bonds6

About 3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid

3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid (PubChem CID 55261299) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid
PubChem CID55261299
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)CCS(=O)(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H23NO4S/c1-9(2)6-7-18(16,17)13-11-5-3-4-10(8-11)12(14)15/h9-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyYRXAKGOTAOTNKQ-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid (CID 55261299) is 3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid is CC(C)CCS(=O)(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is YRXAKGOTAOTNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-9(2)6-7-18(16,17)13-11-5-3-4-10(8-11)12(14)15/h9-11,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid?
3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 277.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55261299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).