methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate

C19H16F3NO5S — CID 102299766

IUPACmethyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)Oc2ccccc2C1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H16F3NO5S/c1-11-7-9-12(10-8-11)29(25,26)23-16-13-5-3-4-6-14(13)28-17(19(20,21)22)15(16)18(24)27-2/h3-10,16,23H,1-2H3
InChIKeyDBOZMEFCTGPMBY-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.40
Rot. Bonds4

About methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate

methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate (PubChem CID 102299766) has the molecular formula C19H16F3NO5S and a molecular weight of 427.40 g/mol. Its IUPAC name is methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate
PubChem CID102299766
Molecular FormulaC19H16F3NO5S
Molecular Weight427.40 g/mol
Exact Mass427.07
IUPAC Namemethyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)Oc2ccccc2C1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H16F3NO5S/c1-11-7-9-12(10-8-11)29(25,26)23-16-13-5-3-4-6-14(13)28-17(19(20,21)22)15(16)18(24)27-2/h3-10,16,23H,1-2H3
InChIKeyDBOZMEFCTGPMBY-UHFFFAOYSA-N
XLogP3.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate
CID 102299763
N-(3-methoxy-9H-xanthen-9-yl)-4-methylbenzenesulfonamide
CID 102105075
N-(7H-benzo[c]xanthen-7-yl)-4-methylbenzenesulfonamide
CID 102105080
N-[(4S)-3-formyl-2-phenyl-4H-chromen-4-yl]-4-methylbenzenesulfonamide
CID 102040404
methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate
CID 102299769
4-methyl-N-[(1R)-2-methyl-1H-inden-1-yl]benzenesulfonamide
CID 135033857
diethyl 7-methoxy-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-2,3-dicarboxylate
CID 102467673
methyl 6-methoxy-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate
CID 102595137
(NZ)-N-[4-hydroxy-3-(methoxymethyl)-3,4-dihydrochromen-2-ylidene]-4-methylbenzenesulfonamide
CID 134836426
4-methyl-N-(2-phenyl-1H-inden-1-yl)benzenesulfonamide
CID 102141019
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
CID 56547389
N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4786910

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
The IUPAC name of methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate (CID 102299766) is methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate is COC(=O)C1=C(C(F)(F)F)Oc2ccccc2C1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
The InChIKey is DBOZMEFCTGPMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO5S/c1-11-7-9-12(10-8-11)29(25,26)23-16-13-5-3-4-6-14(13)28-17(19(20,21)22)15(16)18(24)27-2/h3-10,16,23H,1-2H3.
What are the key properties of methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate has a molecular weight of 427.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate is sourced from PubChem (CID 102299766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).