N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride

C79H79Br2Cl5F7N11O18S5 — CID 161136727

About N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride

N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride (PubChem CID 161136727) has the molecular formula C79H79Br2Cl5F7N11O18S5 and a molecular weight of 2100.95 g/mol. Its IUPAC name is N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride.

Molecular Properties

• Compound Name: N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride
• PubChem CID: 161136727
• Molecular Formula: C79H79Br2Cl5F7N11O18S5
• Molecular Weight: 2100.95 g/mol
• Exact Mass: 2095.09
• IUPAC Name: N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride
• SMILES: Brc1cnc2[nH]ccc2c1.CC(=O)c1c(Cl)ccc(N)c1F.CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)O)c1F.CCCS(=O)(=O)Nc1ccc(Cl)c(C(C)=O)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)Cl)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)O)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.Nc1ccc(Cl)cc1F
• InChI: InChI=1S/C17H15BrFN3O3S.C11H13ClFNO3S.C10H11ClFNO4S.C10H11ClFNO3S.C10H12FNO4S.C8H7ClFNO.C7H5BrN2.C6H5ClFN/c1-2-6-26(24,25)22-14-5-3-4-11(15(14)19)16(23)13-9-21-17-12(13)7-10(18)8-20-17;1-3-6-18(16,17)14-9-5-4-8(12)10(7(2)15)11(9)13;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;1-2-6-17(15,16)13-8-5-3-4-7(9(8)12)10(11)14;1-2-6-17(15,16)12-8-5-3-4-7(9(8)11)10(13)14;1-4(12)7-5(9)2-3-6(11)8(7)10;8-6-3-5-1-2-9-7(5)10-4-6;7-4-1-2-6(9)5(8)3-4/h3-5,7-9,22H,2,6H2,1H3,(H,20,21);4-5,14H,3,6H2,1-2H3;3-4,13H,2,5H2,1H3,(H,14,15);3-5,13H,2,6H2,1H3;3-5,12H,2,6H2,1H3,(H,13,14);2-3H,11H2,1H3;1-4H,(H,9,10);1-3H,9H2
• InChIKey: UMWXFFJNVDEYJF-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 483.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2100.95
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride?

The IUPAC name of N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride (CID 161136727) is N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride.

What is the SMILES notation for N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride?

The canonical SMILES for N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride is Brc1cnc2[nH]ccc2c1.CC(=O)c1c(Cl)ccc(N)c1F.CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)O)c1F.CCCS(=O)(=O)Nc1ccc(Cl)c(C(C)=O)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)Cl)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)O)c1F.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.Nc1ccc(Cl)cc1F.

What is the InChIKey of N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride?

The InChIKey is UMWXFFJNVDEYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O3S.C11H13ClFNO3S.C10H11ClFNO4S.C10H11ClFNO3S.C10H12FNO4S.C8H7ClFNO.C7H5BrN2.C6H5ClFN/c1-2-6-26(24,25)22-14-5-3-4-11(15(14)19)16(23)13-9-21-17-12(13)7-10(18)8-20-17;1-3-6-18(16,17)14-9-5-4-8(12)10(7(2)15)11(9)13;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;1-2-6-17(15,16)13-8-5-3-4-7(9(8)12)10(11)14;1-2-6-17(15,16)12-8-5-3-4-7(9(8)11)10(13)14;1-4(12)7-5(9)2-3-6(11)8(7)10;8-6-3-5-1-2-9-7(5)10-4-6;7-4-1-2-6(9)5(8)3-4/h3-5,7-9,22H,2,6H2,1H3,(H,20,21);4-5,14H,3,6H2,1-2H3;3-4,13H,2,5H2,1H3,(H,14,15);3-5,13H,2,6H2,1H3;3-5,12H,2,6H2,1H3,(H,13,14);2-3H,11H2,1H3;1-4H,(H,9,10);1-3H,9H2.

What are the key properties of N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride?

N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride has a molecular weight of 2100.95 g/mol, XLogP of 19.69, 27 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetyl-4-chloro-2-fluorophenyl)propane-1-sulfonamide;1-(3-amino-6-chloro-2-fluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride is sourced from PubChem (CID 161136727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).