1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine

C12H18N4O2S — CID 70494279

IUPAC1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=CC(N)(S(=O)(=O)C2(N)C=CC=C(N)C2)C1
InChIInChI=1S/C12H18N4O2S/c13-9-3-1-5-11(15,7-9)19(17,18)12(16)6-2-4-10(14)8-12/h1-6H,7-8,13-16H2
InChIKeyQTPKIFUJRAVAHN-UHFFFAOYSA-N
MW282.37 g/mol
LogP-0.68
Rot. Bonds2

About 1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine

1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine (PubChem CID 70494279) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine
PubChem CID70494279
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=CC(N)(S(=O)(=O)C2(N)C=CC=C(N)C2)C1
InChIInChI=1S/C12H18N4O2S/c13-9-3-1-5-11(15,7-9)19(17,18)12(16)6-2-4-10(14)8-12/h1-6H,7-8,13-16H2
InChIKeyQTPKIFUJRAVAHN-UHFFFAOYSA-N
XLogP-0.68
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine (CID 70494279) is 1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine is NC1=CC=CC(N)(S(=O)(=O)C2(N)C=CC=C(N)C2)C1.
What is the InChIKey of 1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine?
The InChIKey is QTPKIFUJRAVAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c13-9-3-1-5-11(15,7-9)19(17,18)12(16)6-2-4-10(14)8-12/h1-6H,7-8,13-16H2.
What are the key properties of 1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine?
1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine has a molecular weight of 282.37 g/mol, XLogP of -0.68, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-diaminocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 70494279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).