N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide

C25H20F3NO5S — CID 11397974

IUPACN-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
SMILESCC(O)c1cccc(NS(=O)(=O)c2ccc(Cc3ccc4oc(=O)cc(C(F)(F)F)c4c3)cc2)c1
InChIInChI=1S/C25H20F3NO5S/c1-15(30)18-3-2-4-19(13-18)29-35(32,33)20-8-5-16(6-9-20)11-17-7-10-23-21(12-17)22(25(26,27)28)14-24(31)34-23/h2-10,12-15,29-30H,11H2,1H3
InChIKeyFXFWNPZORNVEHT-UHFFFAOYSA-N
MW503.50 g/mol
LogP5.26
Rot. Bonds6

About N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide

N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide (PubChem CID 11397974) has the molecular formula C25H20F3NO5S and a molecular weight of 503.50 g/mol. Its IUPAC name is N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
PubChem CID11397974
Molecular FormulaC25H20F3NO5S
Molecular Weight503.50 g/mol
Exact Mass503.10
IUPAC NameN-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
SMILESCC(O)c1cccc(NS(=O)(=O)c2ccc(Cc3ccc4oc(=O)cc(C(F)(F)F)c4c3)cc2)c1
InChIInChI=1S/C25H20F3NO5S/c1-15(30)18-3-2-4-19(13-18)29-35(32,33)20-8-5-16(6-9-20)11-17-7-10-23-21(12-17)22(25(26,27)28)14-24(31)34-23/h2-10,12-15,29-30H,11H2,1H3
InChIKeyFXFWNPZORNVEHT-UHFFFAOYSA-N
XLogP5.26
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11340781
N-(2-methoxyphenyl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11213977
4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 142967304
N-(3-methylsulfanylphenyl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11318086
N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide
CID 162580207
6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one
CID 10368556
4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene
CID 142967239
N-[3-(difluoromethoxy)phenyl]-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11203249
2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid
CID 22055317
4-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 22774180
N-(4-chlorophenyl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11397762
4-fluoro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 26968411

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide (CID 11397974) is N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide is CC(O)c1cccc(NS(=O)(=O)c2ccc(Cc3ccc4oc(=O)cc(C(F)(F)F)c4c3)cc2)c1.
What is the InChIKey of N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The InChIKey is FXFWNPZORNVEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO5S/c1-15(30)18-3-2-4-19(13-18)29-35(32,33)20-8-5-16(6-9-20)11-17-7-10-23-21(12-17)22(25(26,27)28)14-24(31)34-23/h2-10,12-15,29-30H,11H2,1H3.
What are the key properties of N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide has a molecular weight of 503.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 11397974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).