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

C21H17F3N2O4S — CID 11178445

IUPACN-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1ccc(Cc2ccc3oc(=O)cc(C(F)(F)F)c3c2)cc1
InChIInChI=1S/C21H17F3N2O4S/c1-26(10-2-9-25)31(28,29)16-6-3-14(4-7-16)11-15-5-8-19-17(12-15)18(21(22,23)24)13-20(27)30-19/h3-8,12-13H,2,10-11H2,1H3
InChIKeyWQTRZCYWSUFGCZ-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.94
Rot. Bonds6

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

N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide (PubChem CID 11178445) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
PubChem CID11178445
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC NameN-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
SMILESCN(CCC#N)S(=O)(=O)c1ccc(Cc2ccc3oc(=O)cc(C(F)(F)F)c3c2)cc1
InChIInChI=1S/C21H17F3N2O4S/c1-26(10-2-9-25)31(28,29)16-6-3-14(4-7-16)11-15-5-8-19-17(12-15)18(21(22,23)24)13-20(27)30-19/h3-8,12-13H,2,10-11H2,1H3
InChIKeyWQTRZCYWSUFGCZ-UHFFFAOYSA-N
XLogP3.94
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
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
6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one
CID 10368556
4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 142967304
4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene
CID 142967239
4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 39371978
4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 79195632
N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide
CID 162580207
4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230211
7-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one
CID 78827286
N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide
CID 51109256
2-chloro-N-(2-cyanoethyl)-N-methylpyridine-4-sulfonamide
CID 61003109

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide (CID 11178445) is N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide is CN(CCC#N)S(=O)(=O)c1ccc(Cc2ccc3oc(=O)cc(C(F)(F)F)c3c2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
The InChIKey is WQTRZCYWSUFGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-26(10-2-9-25)31(28,29)16-6-3-14(4-7-16)11-15-5-8-19-17(12-15)18(21(22,23)24)13-20(27)30-19/h3-8,12-13H,2,10-11H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide?
N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide has a molecular weight of 450.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 11178445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).