N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate

C85H89F6N15O20S6 — CID 157077104

About N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate

N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate (PubChem CID 157077104) has the molecular formula C85H89F6N15O20S6 and a molecular weight of 1947.12 g/mol. Its IUPAC name is N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate.

Molecular Properties

• Compound Name: N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate
• PubChem CID: 157077104
• Molecular Formula: C85H89F6N15O20S6
• Molecular Weight: 1947.12 g/mol
• Exact Mass: 1945.46
• IUPAC Name: N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate
• SMILES: CCCS(=O)(=O)Nc1cccc(C(=O)O)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)OC)c1F.CCCS(=O)(=O)Nc1cccc(C=O)c1F.CCCS(=O)(=O)Nc1cccc(CO)c1F.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)CCC)c3F)c2c1.[C-]#[N+]c1cnc2[nH]cc(C(O)c3cccc(NS(=O)(=O)CCC)c3F)c2c1.[C-]#[N+]c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C18H17FN4O3S.C18H15FN4O3S.C11H14FNO4S.C10H12FNO4S.C10H14FNO3S.C10H12FNO3S.C8H5N3/c2*1-3-7-27(25,26)23-15-6-4-5-12(16(15)19)17(24)14-10-22-18-13(14)8-11(20-2)9-21-18;1-3-7-18(15,16)13-9-6-4-5-8(10(9)12)11(14)17-2;1-2-6-17(15,16)12-8-5-3-4-7(9(8)11)10(13)14;2*1-2-6-16(14,15)12-9-5-3-4-8(7-13)10(9)11;1-9-7-4-6-2-3-10-8(6)11-5-7/h4-6,8-10,17,23-24H,3,7H2,1H3,(H,21,22);4-6,8-10,23H,3,7H2,1H3,(H,21,22);4-6,13H,3,7H2,1-2H3;3-5,12H,2,6H2,1H3,(H,13,14);3-5,12-13H,2,6-7H2,1H3;3-5,7,12H,2,6H2,1H3;2-5H,(H,10,11)
• InChIKey: ADCDWVVSGATHAN-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 514.34 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1947.12
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate?

The IUPAC name of N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate (CID 157077104) is N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate.

What is the SMILES notation for N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate?

The canonical SMILES for N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1cccc(C(=O)O)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)OC)c1F.CCCS(=O)(=O)Nc1cccc(C=O)c1F.CCCS(=O)(=O)Nc1cccc(CO)c1F.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)CCC)c3F)c2c1.[C-]#[N+]c1cnc2[nH]cc(C(O)c3cccc(NS(=O)(=O)CCC)c3F)c2c1.[C-]#[N+]c1cnc2[nH]ccc2c1.

What is the InChIKey of N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate?

The InChIKey is ADCDWVVSGATHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S.C18H15FN4O3S.C11H14FNO4S.C10H12FNO4S.C10H14FNO3S.C10H12FNO3S.C8H5N3/c2*1-3-7-27(25,26)23-15-6-4-5-12(16(15)19)17(24)14-10-22-18-13(14)8-11(20-2)9-21-18;1-3-7-18(15,16)13-9-6-4-5-8(10(9)12)11(14)17-2;1-2-6-17(15,16)12-8-5-3-4-7(9(8)11)10(13)14;2*1-2-6-16(14,15)12-9-5-3-4-8(7-13)10(9)11;1-9-7-4-6-2-3-10-8(6)11-5-7/h4-6,8-10,17,23-24H,3,7H2,1H3,(H,21,22);4-6,8-10,23H,3,7H2,1H3,(H,21,22);4-6,13H,3,7H2,1-2H3;3-5,12H,2,6H2,1H3,(H,13,14);3-5,12-13H,2,6-7H2,1H3;3-5,7,12H,2,6H2,1H3;2-5H,(H,10,11).

What are the key properties of N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate?

N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate has a molecular weight of 1947.12 g/mol, XLogP of 15.93, 32 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate is sourced from PubChem (CID 157077104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).