N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide

C22H21ClF2N4O4S2 — CID 147376079

About N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 147376079) has the molecular formula C22H21ClF2N4O4S2 and a molecular weight of 543.02 g/mol. Its IUPAC name is N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 147376079
• Molecular Formula: C22H21ClF2N4O4S2
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.07
• IUPAC Name: N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(S(=O)(=O)/C(=N\C)c2cc(-c3ccc(Cl)cc3)cnc2N)c1F
• InChI: InChI=1S/C22H21ClF2N4O4S2/c1-3-10-34(30,31)29-18-9-8-17(24)20(19(18)25)35(32,33)22(27-2)16-11-14(12-28-21(16)26)13-4-6-15(23)7-5-13/h4-9,11-12,29H,3,10H2,1-2H3,(H2,26,28)/b27-22-
• InChIKey: DKARSYNCMRCLGF-QYQHSDTDSA-N
• XLogP: 4.26
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide (CID 147376079) is N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(S(=O)(=O)/C(=N\C)c2cc(-c3ccc(Cl)cc3)cnc2N)c1F.

What is the InChIKey of N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is DKARSYNCMRCLGF-QYQHSDTDSA-N. The full InChI is InChI=1S/C22H21ClF2N4O4S2/c1-3-10-34(30,31)29-18-9-8-17(24)20(19(18)25)35(32,33)22(27-2)16-11-14(12-28-21(16)26)13-4-6-15(23)7-5-13/h4-9,11-12,29H,3,10H2,1-2H3,(H2,26,28)/b27-22-.

What are the key properties of N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 543.02 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[C-[2-amino-5-(4-chlorophenyl)-3-pyridinyl]-N-methylcarbonimidoyl]sulfonyl-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 147376079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).