4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine

C12H15NO2S — CID 130420405

IUPAC4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine
SMILESNC1=CC=C(S(=O)(=O)C2=CC=CCC2)CC1
InChIInChI=1S/C12H15NO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-2,4,6,8H,3,5,7,9,13H2
InChIKeyQLASGRHGBIKFBC-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.16
Rot. Bonds2

About 4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine

4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine (PubChem CID 130420405) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine
PubChem CID130420405
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine
SMILESNC1=CC=C(S(=O)(=O)C2=CC=CCC2)CC1
InChIInChI=1S/C12H15NO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-2,4,6,8H,3,5,7,9,13H2
InChIKeyQLASGRHGBIKFBC-UHFFFAOYSA-N
XLogP2.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine (CID 130420405) is 4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine is NC1=CC=C(S(=O)(=O)C2=CC=CCC2)CC1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine?
The InChIKey is QLASGRHGBIKFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-2,4,6,8H,3,5,7,9,13H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine?
4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine has a molecular weight of 237.32 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 130420405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).