methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide

C42H40F6N4O9S3 — CID 157179850

IUPACmethanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N(c1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F.CO
InChIInChI=1S/C22H21F3N2O5S2.C19H15F3N2O3S.CH4O/c1-3-10-33(29,30)27(34(31,32)11-4-2)18-13-16(23)20(24)19(21(18)25)22(28)15-7-8-17-14(12-15)6-5-9-26-17;1-2-8-28(26,27)24-15-10-13(20)17(21)16(18(15)22)19(25)12-5-6-14-11(9-12)4-3-7-23-14;1-2/h5-9,12-13H,3-4,10-11H2,1-2H3;3-7,9-10,24H,2,8H2,1H3;2H,1H3
InChIKeyAOLDFCQJCJADDF-UHFFFAOYSA-N
MW954.99 g/mol
LogP7.81
Rot. Bonds15

About methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide

methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 157179850) has the molecular formula C42H40F6N4O9S3 and a molecular weight of 954.99 g/mol. Its IUPAC name is methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Namemethanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID157179850
Molecular FormulaC42H40F6N4O9S3
Molecular Weight954.99 g/mol
Exact Mass954.19
IUPAC Namemethanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N(c1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F.CO
InChIInChI=1S/C22H21F3N2O5S2.C19H15F3N2O3S.CH4O/c1-3-10-33(29,30)27(34(31,32)11-4-2)18-13-16(23)20(24)19(21(18)25)22(28)15-7-8-17-14(12-15)6-5-9-26-17;1-2-8-28(26,27)24-15-10-13(20)17(21)16(18(15)22)19(25)12-5-6-14-11(9-12)4-3-7-23-14;1-2/h5-9,12-13H,3-4,10-11H2,1-2H3;3-7,9-10,24H,2,8H2,1H3;2H,1H3
InChIKeyAOLDFCQJCJADDF-UHFFFAOYSA-N
XLogP7.81
TPSA197.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.99
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide with MolForge

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Related Compounds

Quinolinium, 1-ethyl-6-(p-((1-ethylquinolinium-6-yl)formamido)benzamido)-, di-p-toluenesulfonate
CID 204641
Quinolinium, 1-butyl-6-(p-(1-butyl-6-quinoliniocarbamoyl)carbaniloyl)-, ditosylate
CID 205945
Quinolinium, 1-hexyl-6-(p-((1-hexylquinolinium-6-yl)formamido)benzamido)-, di-p-toluenesulfon
CID 209758
N-[2,4-difluoro-3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71268607
N-[3,4-difluoro-5-[3-(6-methyl-3-pyridinyl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
CID 71268608
N-[3,4-difluoro-5-(3-pyridin-4-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71268618
N-[3,4-difluoro-5-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71268623
N-[3,4-difluoro-5-(3-phenylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71268625
N-[2,4-difluoro-3-[3-(6-methyl-3-pyridinyl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
CID 71268629
N-[2,4-difluoro-3-[3-(4-fluorophenyl)quinoxaline-6-carbonyl]phenyl]propane-1-sulfonamide
CID 71268638
N-[2,4-difluoro-3-(3-phenylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71268641
N-[2,4-difluoro-3-(3-pyridin-4-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71268647

Frequently Asked Questions

What is the IUPAC name of methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide (CID 157179850) is methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)N(c1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F.CO.
What is the InChIKey of methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is AOLDFCQJCJADDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5S2.C19H15F3N2O3S.CH4O/c1-3-10-33(29,30)27(34(31,32)11-4-2)18-13-16(23)20(24)19(21(18)25)22(28)15-7-8-17-14(12-15)6-5-9-26-17;1-2-8-28(26,27)24-15-10-13(20)17(21)16(18(15)22)19(25)12-5-6-14-11(9-12)4-3-7-23-14;1-2/h5-9,12-13H,3-4,10-11H2,1-2H3;3-7,9-10,24H,2,8H2,1H3;2H,1H3.
What are the key properties of methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide?
methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 954.99 g/mol, XLogP of 7.81, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide;N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 157179850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).