sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate

C11H22NNaO3S — CID 154635007

IUPACsodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate
SMILESCC(CCNC1CCCCC1)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H23NO3S.Na/c1-10(9-16(13,14)15)7-8-12-11-5-3-2-4-6-11;/h10-12H,2-9H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyPABOCYCAJULFID-UHFFFAOYSA-M
MW271.36 g/mol
LogP-1.52
Rot. Bonds6

About sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate

sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate (PubChem CID 154635007) has the molecular formula C11H22NNaO3S and a molecular weight of 271.36 g/mol. Its IUPAC name is sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate
PubChem CID154635007
Molecular FormulaC11H22NNaO3S
Molecular Weight271.36 g/mol
Exact Mass271.12
IUPAC Namesodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate
SMILESCC(CCNC1CCCCC1)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H23NO3S.Na/c1-10(9-16(13,14)15)7-8-12-11-5-3-2-4-6-11;/h10-12H,2-9H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyPABOCYCAJULFID-UHFFFAOYSA-M
XLogP-1.52
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate?
The IUPAC name of sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate (CID 154635007) is sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate.
What is the SMILES notation for sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate?
The canonical SMILES for sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate is CC(CCNC1CCCCC1)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate?
The InChIKey is PABOCYCAJULFID-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23NO3S.Na/c1-10(9-16(13,14)15)7-8-12-11-5-3-2-4-6-11;/h10-12H,2-9H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate?
sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate has a molecular weight of 271.36 g/mol, XLogP of -1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(cyclohexylamino)-2-methylbutane-1-sulfonate is sourced from PubChem (CID 154635007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).