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

C43H42ClF3N6O8S — CID 158473100

IUPACN-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
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F.CNOC.CON(C)C(=O)c1ccc2ncccc2c1.Cl.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C19H15F3N2O3S.C12H12N2O2.C10H7NO2.C2H7NO.ClH/c1-2-8-28(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;1-14(16-2)12(15)10-5-6-11-9(8-10)4-3-7-13-11;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;1-3-4-2;/h3-7,9-10,24H,2,8H2,1H3;3-8H,1-2H3;1-6H,(H,12,13);3H,1-2H3;1H
InChIKeyAOYMBLSVFPXYHY-UHFFFAOYSA-N
MW895.36 g/mol
LogP8.02
Rot. Bonds10

About 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

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 (PubChem CID 158473100) has the molecular formula C43H42ClF3N6O8S and a molecular weight of 895.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID158473100
Molecular FormulaC43H42ClF3N6O8S
Molecular Weight895.36 g/mol
Exact Mass894.24
IUPAC NameN-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
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F.CNOC.CON(C)C(=O)c1ccc2ncccc2c1.Cl.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C19H15F3N2O3S.C12H12N2O2.C10H7NO2.C2H7NO.ClH/c1-2-8-28(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;1-14(16-2)12(15)10-5-6-11-9(8-10)4-3-7-13-11;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;1-3-4-2;/h3-7,9-10,24H,2,8H2,1H3;3-8H,1-2H3;1-6H,(H,12,13);3H,1-2H3;1H
InChIKeyAOYMBLSVFPXYHY-UHFFFAOYSA-N
XLogP8.02
TPSA190.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.36
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methylquinolin-6-yl)ethanone;1-quinolin-6-ylethanone;3-(trifluoromethyl)quinoline-6-carboxylic acid;1-[3-(trifluoromethyl)quinolin-6-yl]ethanone;vanadium
CID 160963717
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
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
(3-amino-2,5,6-trifluorophenyl)-quinolin-6-ylmethanone;propane-1-sulfonyl chloride;N-propylsulfonyl-N-[2,4,5-trifluoro-3-(quinoline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 158457698
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
(2-fluoro-3-methylphenyl)methanamine;N-[(2-fluoro-3-methylphenyl)methyl]quinoline-6-carboxamide;molecular iodine;quinoline-6-carboxylic acid;triiodide;hydroiodide
CID 159126835
1-[3-[(6-acetylquinolin-4-yl)amino]phenyl]-2-[3-(pyridin-4-ylmethyl)phenyl]ethanone;4-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;1-[3-[(6-fluoroquinolin-4-yl)amino]phenyl]-2-[3-(pyridin-4-ylmethyl)phenyl]ethanone;methyl 4-[3-[2-[3-(pyridin-4-ylmethyl)phenyl]acetyl]anilino]quinoline-6-carboxylate;4-[3-[2-[3-(pyridin-4-ylmethyl)phenyl]acetyl]anilino]quinoline-6-carboxylic acid;4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid
CID 160125437
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
magnesium;carbanide;N-methoxy-N-methylquinoline-6-carboxamide;oxolane;quinoline-6-carboxylic acid;1-quinolin-6-ylethanone;bromide
CID 161375717
2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)-N-quinolin-3-ylbenzamide;methane;quinolin-3-amine
CID 161480982

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncccc3c2)c1F.CNOC.CON(C)C(=O)c1ccc2ncccc2c1.Cl.O=C(O)c1ccc2ncccc2c1.
What is the InChIKey of 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?
The InChIKey is AOYMBLSVFPXYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S.C12H12N2O2.C10H7NO2.C2H7NO.ClH/c1-2-8-28(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;1-14(16-2)12(15)10-5-6-11-9(8-10)4-3-7-13-11;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;1-3-4-2;/h3-7,9-10,24H,2,8H2,1H3;3-8H,1-2H3;1-6H,(H,12,13);3H,1-2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 895.36 g/mol, XLogP of 8.02, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158473100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).