4,5-diaminocyclohexa-2,4-diene-1-sulfonamide

C6H11N3O2S — CID 134424015

IUPAC4,5-diaminocyclohexa-2,4-diene-1-sulfonamide
SMILESNC1=C(N)CC(S(N)(=O)=O)C=C1
InChIInChI=1S/C6H11N3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-2,4H,3,7-8H2,(H2,9,10,11)
InChIKeyQCQREEHTNRNWRF-UHFFFAOYSA-N
MW189.24 g/mol
LogP-1.27
Rot. Bonds1

About 4,5-diaminocyclohexa-2,4-diene-1-sulfonamide

4,5-diaminocyclohexa-2,4-diene-1-sulfonamide (PubChem CID 134424015) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is 4,5-diaminocyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name4,5-diaminocyclohexa-2,4-diene-1-sulfonamide
PubChem CID134424015
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Name4,5-diaminocyclohexa-2,4-diene-1-sulfonamide
SMILESNC1=C(N)CC(S(N)(=O)=O)C=C1
InChIInChI=1S/C6H11N3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-2,4H,3,7-8H2,(H2,9,10,11)
InChIKeyQCQREEHTNRNWRF-UHFFFAOYSA-N
XLogP-1.27
TPSA112.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-diaminocyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 4,5-diaminocyclohexa-2,4-diene-1-sulfonamide (CID 134424015) is 4,5-diaminocyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 4,5-diaminocyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 4,5-diaminocyclohexa-2,4-diene-1-sulfonamide is NC1=C(N)CC(S(N)(=O)=O)C=C1.
What is the InChIKey of 4,5-diaminocyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is QCQREEHTNRNWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-2,4H,3,7-8H2,(H2,9,10,11).
What are the key properties of 4,5-diaminocyclohexa-2,4-diene-1-sulfonamide?
4,5-diaminocyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 189.24 g/mol, XLogP of -1.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diaminocyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 134424015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).