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

C12H18N4O2S — CID 69050054

IUPAC3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=C(S(=O)(=O)C2=CC(N)(N)CC=C2)C=CC1
InChIInChI=1S/C12H18N4O2S/c13-11(14)5-1-3-9(7-11)19(17,18)10-4-2-6-12(15,16)8-10/h1-4,7-8H,5-6,13-16H2
InChIKeyONQKDPBLWYCGFT-UHFFFAOYSA-N
MW282.37 g/mol
LogP-0.68
Rot. Bonds2

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

3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 69050054) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine
PubChem CID69050054
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=C(S(=O)(=O)C2=CC(N)(N)CC=C2)C=CC1
InChIInChI=1S/C12H18N4O2S/c13-11(14)5-1-3-9(7-11)19(17,18)10-4-2-6-12(15,16)8-10/h1-4,7-8H,5-6,13-16H2
InChIKeyONQKDPBLWYCGFT-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine (CID 69050054) is 3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine is NC1(N)C=C(S(=O)(=O)C2=CC(N)(N)CC=C2)C=CC1.
What is the InChIKey of 3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is ONQKDPBLWYCGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c13-11(14)5-1-3-9(7-11)19(17,18)10-4-2-6-12(15,16)8-10/h1-4,7-8H,5-6,13-16H2.
What are the key properties of 3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine?
3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-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 3-(3,3-diaminocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 69050054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).