tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid

C86H89F12N13O19S6 — CID 163519100

IUPACtris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F.CCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cnc3ccccc3c2)c1F.O=C(O)c1cnc2ccccc2c1.O=Cc1cnc2ccccc2c1
InChIInChI=1S/C19H17F2N3O3S.C10H11F2NO4S.C10H11F2NO3S.C10H7NO2.C10H7NO.3C9H12F2N2O2S/c1-2-9-28(26,27)24-16-8-7-14(20)18(17(16)21)23-19(25)13-10-12-5-3-4-6-15(12)22-11-13;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;12-7-8-5-9-3-1-2-4-10(9)11-6-8;3*1-2-5-16(14,15)13-7-4-3-6(10)9(12)8(7)11/h3-8,10-11,24H,2,9H2,1H3,(H,23,25);3-4,13H,2,5H2,1H3,(H,14,15);3-4,6,13H,2,5H2,1H3;1-6H,(H,12,13);1-7H;3*3-4,13H,2,5,12H2,1H3
InChIKeyDJFVXIPTWMRDJC-UHFFFAOYSA-N
MW2029.11 g/mol
LogP16.74
Rot. Bonds30

About tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid

tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid (PubChem CID 163519100) has the molecular formula C86H89F12N13O19S6 and a molecular weight of 2029.11 g/mol. Its IUPAC name is tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid.

Molecular Properties

Compound Nametris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid
PubChem CID163519100
Molecular FormulaC86H89F12N13O19S6
Molecular Weight2029.11 g/mol
Exact Mass2027.45
IUPAC Nametris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F.CCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cnc3ccccc3c2)c1F.O=C(O)c1cnc2ccccc2c1.O=Cc1cnc2ccccc2c1
InChIInChI=1S/C19H17F2N3O3S.C10H11F2NO4S.C10H11F2NO3S.C10H7NO2.C10H7NO.3C9H12F2N2O2S/c1-2-9-28(26,27)24-16-8-7-14(20)18(17(16)21)23-19(25)13-10-12-5-3-4-6-15(12)22-11-13;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;12-7-8-5-9-3-1-2-4-10(9)11-6-8;3*1-2-5-16(14,15)13-7-4-3-6(10)9(12)8(7)11/h3-8,10-11,24H,2,9H2,1H3,(H,23,25);3-4,13H,2,5H2,1H3,(H,14,15);3-4,6,13H,2,5H2,1H3;1-6H,(H,12,13);1-7H;3*3-4,13H,2,5,12H2,1H3
InChIKeyDJFVXIPTWMRDJC-UHFFFAOYSA-N
XLogP16.74
TPSA531.59 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002029.11
LogP ≤ 516.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid with MolForge

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Related Compounds

6-[[2-(6-Azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
CID 170331358
2,4-dimethyl-1-phenylpent-4-en-2-amine;N-(2,4-dimethyl-1-phenylpent-4-en-2-yl)-8-fluoroquinoline-3-carboxamide;N-(2,4-dimethyl-1-phenylpent-4-en-2-yl)-2-methylpropane-2-sulfinamide;8-fluoroquinoline-3-carboxylic acid
CID 157784383
2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,4-difluoro-3-(2-quinolin-3-ylacetyl)phenyl]propane-1-sulfonamide;quinolin-3-amine
CID 157935145
N-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide;methoxyethane;N-methoxy-N-methylquinoxaline-6-carboxamide;quinoxaline-6-carboxylic acid
CID 158090082
N-methoxymethanamine;N-methoxy-N-methylquinoline-6-carboxamide;quinoline-6-carboxylic acid;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;hydrochloride
CID 158473100
tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid
CID 158537478
tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;methane;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid
CID 159013797
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid
CID 161198491
2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine
CID 161480982
bis(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid
CID 162056540

Frequently Asked Questions

What is the IUPAC name of tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid?
The IUPAC name of tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid (CID 163519100) is tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid.
What is the SMILES notation for tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid?
The canonical SMILES for tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F.CCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cnc3ccccc3c2)c1F.O=C(O)c1cnc2ccccc2c1.O=Cc1cnc2ccccc2c1.
What is the InChIKey of tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid?
The InChIKey is DJFVXIPTWMRDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S.C10H11F2NO4S.C10H11F2NO3S.C10H7NO2.C10H7NO.3C9H12F2N2O2S/c1-2-9-28(26,27)24-16-8-7-14(20)18(17(16)21)23-19(25)13-10-12-5-3-4-6-15(12)22-11-13;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;12-7-8-5-9-3-1-2-4-10(9)11-6-8;3*1-2-5-16(14,15)13-7-4-3-6(10)9(12)8(7)11/h3-8,10-11,24H,2,9H2,1H3,(H,23,25);3-4,13H,2,5H2,1H3,(H,14,15);3-4,6,13H,2,5H2,1H3;1-6H,(H,12,13);1-7H;3*3-4,13H,2,5,12H2,1H3.
What are the key properties of tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid?
tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid has a molecular weight of 2029.11 g/mol, XLogP of 16.74, 30 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid is sourced from PubChem (CID 163519100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).