N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide

C25H22F3N3O3S — CID 174578989

IUPACN'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide
SMILESC=CC(N1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc21)S(=O)(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C25H22F3N3O3S/c1-2-23(35(33,34)21-10-5-17(6-11-21)24(29)30-32)31-14-13-19-15-18(7-12-22(19)31)16-3-8-20(9-4-16)25(26,27)28/h2-12,15,23,32H,1,13-14H2,(H2,29,30)
InChIKeyYAEPSZWWSBVFOC-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.82
Rot. Bonds6

About N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide

N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide (PubChem CID 174578989) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide
PubChem CID174578989
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC NameN'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide
SMILESC=CC(N1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc21)S(=O)(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C25H22F3N3O3S/c1-2-23(35(33,34)21-10-5-17(6-11-21)24(29)30-32)31-14-13-19-15-18(7-12-22(19)31)16-3-8-20(9-4-16)25(26,27)28/h2-12,15,23,32H,1,13-14H2,(H2,29,30)
InChIKeyYAEPSZWWSBVFOC-UHFFFAOYSA-N
XLogP4.82
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide
CID 162555314
4-[1-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]prop-2-enylsulfonyl]-2-fluorobenzonitrile
CID 174612544
N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide
CID 76698503
2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline
CID 89265158
5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 175262415
4-bromo-3-chlorobenzenesulfonyl chloride;1-(4-bromo-3-chlorophenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole;2-chloro-N'-hydroxy-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide;2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile;3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one;methanamine;5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indole;hydrochloride
CID 158816313
N'-hydroxy-4-(trifluoromethylsulfonimidoyl)benzenecarboximidamide
CID 152776148
1-but-3-enoyl-2,3-dihydroindole-5-sulfonamide
CID 62678193
N'-hydroxy-4-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 135407879
N'-hydroxy-4-sulfamoylbenzenecarboximidamide;hydrochloride
CID 24834739
2-[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinolin-1-yl]acetonitrile
CID 46202390
1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine
CID 162557939

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide (CID 174578989) is N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide is C=CC(N1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc21)S(=O)(=O)c1ccc(C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide?
The InChIKey is YAEPSZWWSBVFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-2-23(35(33,34)21-10-5-17(6-11-21)24(29)30-32)31-14-13-19-15-18(7-12-22(19)31)16-3-8-20(9-4-16)25(26,27)28/h2-12,15,23,32H,1,13-14H2,(H2,29,30).
What are the key properties of N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide?
N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide has a molecular weight of 501.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide is sourced from PubChem (CID 174578989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).