1-(4-methylphenyl)sulfonylhexane-1,6-diamine

C13H22N2O2S — CID 18353514

IUPAC1-(4-methylphenyl)sulfonylhexane-1,6-diamine
SMILESCc1ccc(S(=O)(=O)C(N)CCCCCN)cc1
InChIInChI=1S/C13H22N2O2S/c1-11-6-8-12(9-7-11)18(16,17)13(15)5-3-2-4-10-14/h6-9,13H,2-5,10,14-15H2,1H3
InChIKeyBESANEXVGJODJG-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.57
Rot. Bonds7

About 1-(4-methylphenyl)sulfonylhexane-1,6-diamine

1-(4-methylphenyl)sulfonylhexane-1,6-diamine (PubChem CID 18353514) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylhexane-1,6-diamine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylhexane-1,6-diamine
PubChem CID18353514
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-(4-methylphenyl)sulfonylhexane-1,6-diamine
SMILESCc1ccc(S(=O)(=O)C(N)CCCCCN)cc1
InChIInChI=1S/C13H22N2O2S/c1-11-6-8-12(9-7-11)18(16,17)13(15)5-3-2-4-10-14/h6-9,13H,2-5,10,14-15H2,1H3
InChIKeyBESANEXVGJODJG-UHFFFAOYSA-N
XLogP1.57
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylhexane-1,6-diamine?
The IUPAC name of 1-(4-methylphenyl)sulfonylhexane-1,6-diamine (CID 18353514) is 1-(4-methylphenyl)sulfonylhexane-1,6-diamine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylhexane-1,6-diamine?
The canonical SMILES for 1-(4-methylphenyl)sulfonylhexane-1,6-diamine is Cc1ccc(S(=O)(=O)C(N)CCCCCN)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylhexane-1,6-diamine?
The InChIKey is BESANEXVGJODJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-11-6-8-12(9-7-11)18(16,17)13(15)5-3-2-4-10-14/h6-9,13H,2-5,10,14-15H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylhexane-1,6-diamine?
1-(4-methylphenyl)sulfonylhexane-1,6-diamine has a molecular weight of 270.40 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylhexane-1,6-diamine is sourced from PubChem (CID 18353514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).