methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate

C21H16F7NO5S — CID 102299763

IUPACmethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc2C1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H16F7NO5S/c1-11-7-9-12(10-8-11)35(31,32)29-16-13-5-3-4-6-14(13)34-17(15(16)18(30)33-2)19(22,23)20(24,25)21(26,27)28/h3-10,16,29H,1-2H3
InChIKeyKNTMQWAUVNMNIT-UHFFFAOYSA-N
MW527.41 g/mol
LogP4.67
Rot. Bonds6

About methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate

methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate (PubChem CID 102299763) has the molecular formula C21H16F7NO5S and a molecular weight of 527.41 g/mol. Its IUPAC name is methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate
PubChem CID102299763
Molecular FormulaC21H16F7NO5S
Molecular Weight527.41 g/mol
Exact Mass527.06
IUPAC Namemethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc2C1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H16F7NO5S/c1-11-7-9-12(10-8-11)35(31,32)29-16-13-5-3-4-6-14(13)34-17(15(16)18(30)33-2)19(22,23)20(24,25)21(26,27)28/h3-10,16,29H,1-2H3
InChIKeyKNTMQWAUVNMNIT-UHFFFAOYSA-N
XLogP4.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate with MolForge

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Related Compounds

methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate
CID 102299766
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
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
methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate
CID 102299769
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 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate?
The IUPAC name of methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate (CID 102299763) is methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate is COC(=O)C1=C(C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc2C1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate?
The InChIKey is KNTMQWAUVNMNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F7NO5S/c1-11-7-9-12(10-8-11)35(31,32)29-16-13-5-3-4-6-14(13)34-17(15(16)18(30)33-2)19(22,23)20(24,25)21(26,27)28/h3-10,16,29H,1-2H3.
What are the key properties of methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate?
methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate has a molecular weight of 527.41 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate is sourced from PubChem (CID 102299763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).