3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid

C14H16N2O4S — CID 19382598

IUPAC3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid
SMILESCC(=O)NC1(N)C=CC(c2ccccc2)C(S(=O)(=O)O)=C1
InChIInChI=1S/C14H16N2O4S/c1-10(17)16-14(15)8-7-12(11-5-3-2-4-6-11)13(9-14)21(18,19)20/h2-9,12H,15H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyDZLLRTACPQKXFF-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.90
Rot. Bonds3

About 3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid

3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid (PubChem CID 19382598) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid
PubChem CID19382598
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid
SMILESCC(=O)NC1(N)C=CC(c2ccccc2)C(S(=O)(=O)O)=C1
InChIInChI=1S/C14H16N2O4S/c1-10(17)16-14(15)8-7-12(11-5-3-2-4-6-11)13(9-14)21(18,19)20/h2-9,12H,15H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyDZLLRTACPQKXFF-UHFFFAOYSA-N
XLogP0.90
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid?
The IUPAC name of 3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid (CID 19382598) is 3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid.
What is the SMILES notation for 3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid?
The canonical SMILES for 3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid is CC(=O)NC1(N)C=CC(c2ccccc2)C(S(=O)(=O)O)=C1.
What is the InChIKey of 3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid?
The InChIKey is DZLLRTACPQKXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10(17)16-14(15)8-7-12(11-5-3-2-4-6-11)13(9-14)21(18,19)20/h2-9,12H,15H2,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid?
3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid has a molecular weight of 308.36 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-amino-6-phenylcyclohexa-1,4-diene-1-sulfonic acid is sourced from PubChem (CID 19382598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).