5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C23H22N9O7S3+ — CID 100956197

About 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 100956197) has the molecular formula C23H22N9O7S3+ and a molecular weight of 632.69 g/mol. Its IUPAC name is 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 100956197
• Molecular Formula: C23H22N9O7S3+
• Molecular Weight: 632.69 g/mol
• Exact Mass: 632.08
• IUPAC Name: 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: CC(=O)Nc1ccc(Nc2ccc(Nc3nc(N)nc(-[n+]4cccc(C(N)=S)c4)n3)c(S(=O)(=O)O)c2)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C23H21N9O7S3/c1-12(33)26-14-4-6-16(18(9-14)41(34,35)36)27-15-5-7-17(19(10-15)42(37,38)39)28-22-29-21(25)30-23(31-22)32-8-2-3-13(11-32)20(24)40/h2-11,27H,1H3,(H7-,24,25,26,28,29,30,31,33,34,35,36,37,38,39,40)/p+1
• InChIKey: OSMVRFFSQZRRAE-UHFFFAOYSA-O
• XLogP: 1.30
• TPSA: 256.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.69
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 100956197) is 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CC(=O)Nc1ccc(Nc2ccc(Nc3nc(N)nc(-[n+]4cccc(C(N)=S)c4)n3)c(S(=O)(=O)O)c2)c(S(=O)(=O)O)c1.

What is the InChIKey of 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is OSMVRFFSQZRRAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N9O7S3/c1-12(33)26-14-4-6-16(18(9-14)41(34,35)36)27-15-5-7-17(19(10-15)42(37,38)39)28-22-29-21(25)30-23(31-22)32-8-2-3-13(11-32)20(24)40/h2-11,27H,1H3,(H7-,24,25,26,28,29,30,31,33,34,35,36,37,38,39,40)/p+1.

What are the key properties of 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 632.69 g/mol, XLogP of 1.30, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 100956197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).