4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide

C27H25F2NO4S — CID 142967304

IUPAC4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide
SMILESCCC(F)(F)c1cc(=O)oc2ccc(Cc3ccc(S(=O)(=O)NCc4cccc(C)c4)cc3)cc12
InChIInChI=1S/C27H25F2NO4S/c1-3-27(28,29)24-16-26(31)34-25-12-9-20(15-23(24)25)14-19-7-10-22(11-8-19)35(32,33)30-17-21-6-4-5-18(2)13-21/h4-13,15-16,30H,3,14,17H2,1-2H3
InChIKeyTVLUXBYNICKBFQ-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.67
Rot. Bonds8

About 4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide

4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide (PubChem CID 142967304) has the molecular formula C27H25F2NO4S and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide
PubChem CID142967304
Molecular FormulaC27H25F2NO4S
Molecular Weight497.56 g/mol
Exact Mass497.15
IUPAC Name4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide
SMILESCCC(F)(F)c1cc(=O)oc2ccc(Cc3ccc(S(=O)(=O)NCc4cccc(C)c4)cc3)cc12
InChIInChI=1S/C27H25F2NO4S/c1-3-27(28,29)24-16-26(31)34-25-12-9-20(15-23(24)25)14-19-7-10-22(11-8-19)35(32,33)30-17-21-6-4-5-18(2)13-21/h4-13,15-16,30H,3,14,17H2,1-2H3
InChIKeyTVLUXBYNICKBFQ-UHFFFAOYSA-N
XLogP5.67
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide
CID 162580207
4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene
CID 142967239
N-(2-methoxyphenyl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11213977
N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11340781
4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 98000683
6-(methylamino)-N-[(3-methylphenyl)methyl]pyridine-3-sulfonamide
CID 62146516
N-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 39984880
N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
N-tert-butyl-4-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109060652
3,4-diethoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 30788428
4-[(3-methylphenyl)methylsulfamoyl]-N-propylbenzamide
CID 109057844
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 3770733

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide (CID 142967304) is 4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide is CCC(F)(F)c1cc(=O)oc2ccc(Cc3ccc(S(=O)(=O)NCc4cccc(C)c4)cc3)cc12.
What is the InChIKey of 4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is TVLUXBYNICKBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO4S/c1-3-27(28,29)24-16-26(31)34-25-12-9-20(15-23(24)25)14-19-7-10-22(11-8-19)35(32,33)30-17-21-6-4-5-18(2)13-21/h4-13,15-16,30H,3,14,17H2,1-2H3.
What are the key properties of 4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide?
4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 497.56 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 142967304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).