N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde

C38H38F4N6O5S2 — CID 158151557

IUPACN-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde
SMILESCCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(NCc2cnc3ccccc3c2)c1F.O=Cc1cnc2ccccc2c1
InChIInChI=1S/C19H19F2N3O2S.C10H7NO.C9H12F2N2O2S/c1-2-9-27(25,26)24-17-8-7-15(20)19(18(17)21)23-12-13-10-14-5-3-4-6-16(14)22-11-13;12-7-8-5-9-3-1-2-4-10(9)11-6-8;1-2-5-16(14,15)13-7-4-3-6(10)9(12)8(7)11/h3-8,10-11,23-24H,2,9,12H2,1H3;1-7H;3-4,13H,2,5,12H2,1H3
InChIKeyFVEFCPCSSOUYFB-UHFFFAOYSA-N
MW798.89 g/mol
LogP8.02
Rot. Bonds12

About N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde

N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde (PubChem CID 158151557) has the molecular formula C38H38F4N6O5S2 and a molecular weight of 798.89 g/mol. Its IUPAC name is N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde.

Molecular Properties

Compound NameN-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde
PubChem CID158151557
Molecular FormulaC38H38F4N6O5S2
Molecular Weight798.89 g/mol
Exact Mass798.23
IUPAC NameN-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde
SMILESCCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(NCc2cnc3ccccc3c2)c1F.O=Cc1cnc2ccccc2c1
InChIInChI=1S/C19H19F2N3O2S.C10H7NO.C9H12F2N2O2S/c1-2-9-27(25,26)24-17-8-7-15(20)19(18(17)21)23-12-13-10-14-5-3-4-6-16(14)22-11-13;12-7-8-5-9-3-1-2-4-10(9)11-6-8;1-2-5-16(14,15)13-7-4-3-6(10)9(12)8(7)11/h3-8,10-11,23-24H,2,9,12H2,1H3;1-7H;3-4,13H,2,5,12H2,1H3
InChIKeyFVEFCPCSSOUYFB-UHFFFAOYSA-N
XLogP8.02
TPSA173.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.89
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethanesulfonic acid;N-(pyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10189556
ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10233859
ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10283066
Quinoline-3-carboxylic acid [2,6-difluoro-3-(propane-1-sulfonylamino)-phenyl]-amide
CID 42646477
4-[3-Cyclohexyl-5-(trifluoromethylsulfonylamino)anilino]-7-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]quinoline-3-carboxamide
CID 89659086
(s)-7-[(4'-Trifluoromethyl-biphenyl-2-carbonyl)-amino]-quinoline-3-carboxylic acid (1-pyridin-2-yl-propyl)-amide ethanesulfonate
CID 131723182
4-[3-Cyclohexyl-5-(trifluoromethylsulfanylamino)anilino]-7-[(1-oxo-1,4-thiazinan-4-yl)methyl]quinoline-3-carboxamide
CID 145600233
N-(dipyridin-2-ylmethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid
CID 157217641
8-fluoro-N-[(2R)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide
CID 159132876
ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylpropyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 159226986
ethanesulfonic acid;N-[(S)-phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 159322373
ethanesulfonic acid;N-[(1R)-1-pyridin-2-ylethyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 159345041

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde?
The IUPAC name of 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) is N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde.
What is the SMILES notation for N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde?
The canonical SMILES for N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde is CCCS(=O)(=O)Nc1ccc(F)c(N)c1F.CCCS(=O)(=O)Nc1ccc(F)c(NCc2cnc3ccccc3c2)c1F.O=Cc1cnc2ccccc2c1.
What is the InChIKey of N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde?
The InChIKey is FVEFCPCSSOUYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S.C10H7NO.C9H12F2N2O2S/c1-2-9-27(25,26)24-17-8-7-15(20)19(18(17)21)23-12-13-10-14-5-3-4-6-16(14)22-11-13;12-7-8-5-9-3-1-2-4-10(9)11-6-8;1-2-5-16(14,15)13-7-4-3-6(10)9(12)8(7)11/h3-8,10-11,23-24H,2,9,12H2,1H3;1-7H;3-4,13H,2,5,12H2,1H3.
What are the key properties of N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde?
N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde has a molecular weight of 798.89 g/mol, XLogP of 8.02, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde is sourced from PubChem (CID 158151557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).