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

C67H70F10N10O16S5 — CID 162056540

IUPACbis(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
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(NC(=O)c2cnc3ccccc3c2)c1F.O=C(O)c1cnc2ccccc2c1
InChIInChI=1S/C19H17F2N3O3S.C10H11F2NO4S.C10H11F2NO3S.C10H7NO2.2C9H12F2N2O2S/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;2*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);2*3-4,13H,2,5,12H2,1H3
InChIKeyYZGKWFLUYWNIDV-UHFFFAOYSA-N
MW1621.67 g/mol
LogP12.99
Rot. Bonds25

About 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

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 (PubChem CID 162056540) has the molecular formula C67H70F10N10O16S5 and a molecular weight of 1621.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID162056540
Molecular FormulaC67H70F10N10O16S5
Molecular Weight1621.67 g/mol
Exact Mass1620.34
IUPAC Namebis(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
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(NC(=O)c2cnc3ccccc3c2)c1F.O=C(O)c1cnc2ccccc2c1
InChIInChI=1S/C19H17F2N3O3S.C10H11F2NO4S.C10H11F2NO3S.C10H7NO2.2C9H12F2N2O2S/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;2*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);2*3-4,13H,2,5,12H2,1H3
InChIKeyYZGKWFLUYWNIDV-UHFFFAOYSA-N
XLogP12.99
TPSA429.44 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001621.67
LogP ≤ 512.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methanol;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
CID 90948785
sodium;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;hydroxide
CID 158789448
sodium;N-(3-formylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid;chlorite
CID 161521713
7,8-difluoroquinoline-3-carboxylic acid;7,8-difluoro-N-(4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl)quinoline-3-carboxamide;4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine
CID 161705610
4-[1-(4-Methylphenyl)prop-2-enylsulfonyl-(pyridin-3-ylmethyl)amino]-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 174359797
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-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde
CID 158151557
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(NC(=O)c2cnc3ccccc3c2)c1F.O=C(O)c1cnc2ccccc2c1.
What is the InChIKey of 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?
The InChIKey is YZGKWFLUYWNIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S.C10H11F2NO4S.C10H11F2NO3S.C10H7NO2.2C9H12F2N2O2S/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;2*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);2*3-4,13H,2,5,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1621.67 g/mol, XLogP of 12.99, 25 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162056540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).