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

C24H18F3NO5S — CID 11340781

IUPACN-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)Nc4ccc(CO)cc4)cc3)ccc2o1
InChIInChI=1S/C24H18F3NO5S/c25-24(26,27)21-13-23(30)33-22-10-5-17(12-20(21)22)11-15-3-8-19(9-4-15)34(31,32)28-18-6-1-16(14-29)2-7-18/h1-10,12-13,28-29H,11,14H2
InChIKeyDMAXPCMBFMUILU-UHFFFAOYSA-N
MW489.47 g/mol
LogP4.70
Rot. Bonds6

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

N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide (PubChem CID 11340781) has the molecular formula C24H18F3NO5S and a molecular weight of 489.47 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
PubChem CID11340781
Molecular FormulaC24H18F3NO5S
Molecular Weight489.47 g/mol
Exact Mass489.09
IUPAC NameN-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)Nc4ccc(CO)cc4)cc3)ccc2o1
InChIInChI=1S/C24H18F3NO5S/c25-24(26,27)21-13-23(30)33-22-10-5-17(12-20(21)22)11-15-3-8-19(9-4-15)34(31,32)28-18-6-1-16(14-29)2-7-18/h1-10,12-13,28-29H,11,14H2
InChIKeyDMAXPCMBFMUILU-UHFFFAOYSA-N
XLogP4.70
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.70
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-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11397974
N-(2-methoxyphenyl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11213977
6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one
CID 10368556
2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid
CID 22055317
N-(4-chlorophenyl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11397762
N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11178445
4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 142967304
N-[4-(hydroxymethyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3675528
N-(2,3-dihydro-1H-inden-5-yl)-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11477520
N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide
CID 162580207
N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 171475593
6-[[4-[3-(hydroxymethyl)piperidin-1-yl]sulfinylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one
CID 87957915

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide (CID 11340781) is N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide is O=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)Nc4ccc(CO)cc4)cc3)ccc2o1.
What is the InChIKey of N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The InChIKey is DMAXPCMBFMUILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO5S/c25-24(26,27)21-13-23(30)33-22-10-5-17(12-20(21)22)11-15-3-8-19(9-4-15)34(31,32)28-18-6-1-16(14-29)2-7-18/h1-10,12-13,28-29H,11,14H2.
What are the key properties of N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide has a molecular weight of 489.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 11340781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).