sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane

C21H18F3N2NaO4S — CID 16644549

IUPACsodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane
SMILESCF.COc1ccc2c(C(F)F)cc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)nc2c1.[Na+]
InChIInChI=1S/C20H16F2N2O4S.CH3F.Na/c1-28-13-6-7-14-15(19(21)22)9-18(24-16(14)8-13)29-10-17(25)23-12-4-2-11(3-5-12)20(26)27;1-2;/h2-9,19H,10H2,1H3,(H,23,25)(H,26,27);1H3;/q;;+1/p-1
InChIKeyKAYJWRCNCWEBQL-UHFFFAOYSA-M
MW474.44 g/mol
LogP0.87
Rot. Bonds7

About sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane

sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane (PubChem CID 16644549) has the molecular formula C21H18F3N2NaO4S and a molecular weight of 474.44 g/mol. Its IUPAC name is sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane.

Molecular Properties

Compound Namesodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane
PubChem CID16644549
Molecular FormulaC21H18F3N2NaO4S
Molecular Weight474.44 g/mol
Exact Mass474.08
IUPAC Namesodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane
SMILESCF.COc1ccc2c(C(F)F)cc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)nc2c1.[Na+]
InChIInChI=1S/C20H16F2N2O4S.CH3F.Na/c1-28-13-6-7-14-15(19(21)22)9-18(24-16(14)8-13)29-10-17(25)23-12-4-2-11(3-5-12)20(26)27;1-2;/h2-9,19H,10H2,1H3,(H,23,25)(H,26,27);1H3;/q;;+1/p-1
InChIKeyKAYJWRCNCWEBQL-UHFFFAOYSA-M
XLogP0.87
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 3637014
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 4597948
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2523123
N'-[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]benzohydrazide
CID 2546662
N-(4-acetylphenyl)-2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
CID 46383829
2-(2-amino-5-methoxyphenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 79512592
N-(4-methoxyphenyl)-2-(4-methyl-6-morpholin-4-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 46367204
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
CID 47094711
N-(2-cyano-3-methylbutan-2-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 5126350
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46367250
N-(4-acetamidophenyl)-2-(6-methoxy-3-methylquinolin-2-yl)sulfanylacetamide
CID 1176220

Frequently Asked Questions

What is the IUPAC name of sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane?
The IUPAC name of sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane (CID 16644549) is sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane.
What is the SMILES notation for sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane?
The canonical SMILES for sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane is CF.COc1ccc2c(C(F)F)cc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)nc2c1.[Na+].
What is the InChIKey of sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane?
The InChIKey is KAYJWRCNCWEBQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16F2N2O4S.CH3F.Na/c1-28-13-6-7-14-15(19(21)22)9-18(24-16(14)8-13)29-10-17(25)23-12-4-2-11(3-5-12)20(26)27;1-2;/h2-9,19H,10H2,1H3,(H,23,25)(H,26,27);1H3;/q;;+1/p-1.
What are the key properties of sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane?
sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane has a molecular weight of 474.44 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[[2-[4-(difluoromethyl)-7-methoxyquinolin-2-yl]sulfanylacetyl]amino]benzoate;fluoromethane is sourced from PubChem (CID 16644549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).