N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide

C26H24F3N3O4S — CID 76698503

IUPACN'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide
SMILESNC(=NO)c1ccc(S(=O)(=O)N2CC3(CCOCC3)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C26H24F3N3O4S/c27-26(28,29)20-6-1-17(2-7-20)19-5-10-23-22(15-19)25(11-13-36-14-12-25)16-32(23)37(34,35)21-8-3-18(4-9-21)24(30)31-33/h1-10,15,33H,11-14,16H2,(H2,30,31)
InChIKeySKDKQBYEOGFQOB-UHFFFAOYSA-N
MW531.56 g/mol
LogP4.72
Rot. Bonds4

About N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide

N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide (PubChem CID 76698503) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide
PubChem CID76698503
Molecular FormulaC26H24F3N3O4S
Molecular Weight531.56 g/mol
Exact Mass531.14
IUPAC NameN'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide
SMILESNC(=NO)c1ccc(S(=O)(=O)N2CC3(CCOCC3)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C26H24F3N3O4S/c27-26(28,29)20-6-1-17(2-7-20)19-5-10-23-22(15-19)25(11-13-36-14-12-25)16-32(23)37(34,35)21-8-3-18(4-9-21)24(30)31-33/h1-10,15,33H,11-14,16H2,(H2,30,31)
InChIKeySKDKQBYEOGFQOB-UHFFFAOYSA-N
XLogP4.72
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.72
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': '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]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylaniline
CID 154560134
4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide
CID 162555314
N'-hydroxy-4-[1-[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]prop-2-enylsulfonyl]benzenecarboximidamide
CID 174578989
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indole
CID 173181513
N'-hydroxy-4-morpholin-4-yl-3-(trifluoromethyl)benzenecarboximidamide
CID 59556629
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 71745689
N'-hydroxy-4-(trifluoromethylsulfonimidoyl)benzenecarboximidamide
CID 152776148
2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138809601
N'-hydroxy-4-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 135407879
2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline
CID 89265158
4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfanyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 162586281
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide (CID 76698503) is N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide is NC(=NO)c1ccc(S(=O)(=O)N2CC3(CCOCC3)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide?
The InChIKey is SKDKQBYEOGFQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c27-26(28,29)20-6-1-17(2-7-20)19-5-10-23-22(15-19)25(11-13-36-14-12-25)16-32(23)37(34,35)21-8-3-18(4-9-21)24(30)31-33/h1-10,15,33H,11-14,16H2,(H2,30,31).
What are the key properties of N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide?
N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide has a molecular weight of 531.56 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide is sourced from PubChem (CID 76698503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).