2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid

C17H12ClF2N7O7S2 — CID 59836714

About 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid

2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 59836714) has the molecular formula C17H12ClF2N7O7S2 and a molecular weight of 563.91 g/mol. Its IUPAC name is 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 59836714
• Molecular Formula: C17H12ClF2N7O7S2
• Molecular Weight: 563.91 g/mol
• Exact Mass: 562.99
• IUPAC Name: 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: NC(=O)Nc1cc(Nc2nc(F)nc(F)c2Cl)ccc1/N=N/c1ccc(SOOO)cc1S(=O)(=O)O
• InChI: InChI=1S/C17H12ClF2N7O7S2/c18-13-14(19)24-16(20)25-15(13)22-7-1-3-9(11(5-7)23-17(21)28)26-27-10-4-2-8(35-34-33-29)6-12(10)36(30,31)32/h1-6,29H,(H3,21,23,28)(H,22,24,25)(H,30,31,32)/b27-26+
• InChIKey: BVHMWYPTBVONJU-CYYJNZCTSA-N
• XLogP: 4.73
• TPSA: 210.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.91
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (CID 59836714) is 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

What is the SMILES notation for 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The canonical SMILES for 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is NC(=O)Nc1cc(Nc2nc(F)nc(F)c2Cl)ccc1/N=N/c1ccc(SOOO)cc1S(=O)(=O)O.

What is the InChIKey of 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The InChIKey is BVHMWYPTBVONJU-CYYJNZCTSA-N. The full InChI is InChI=1S/C17H12ClF2N7O7S2/c18-13-14(19)24-16(20)25-15(13)22-7-1-3-9(11(5-7)23-17(21)28)26-27-10-4-2-8(35-34-33-29)6-12(10)36(30,31)32/h1-6,29H,(H3,21,23,28)(H,22,24,25)(H,30,31,32)/b27-26+.

What are the key properties of 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 563.91 g/mol, XLogP of 4.73, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 59836714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).