N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide

C24H29FN4O3S — CID 56656376

IUPACN-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCNCC1Cc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1cccc(F)c1
InChIInChI=1S/C24H29FN4O3S/c1-26-14-19-12-18-6-7-21(13-23(18)22(19)11-17-4-3-5-20(25)10-17)32-9-8-28-33(30,31)24-15-29(2)16-27-24/h3-7,10,13,15-16,19,22,26,28H,8-9,11-12,14H2,1-2H3
InChIKeyWOCHIIIDOXDXCK-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.63
Rot. Bonds10

About N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56656376) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56656376
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC NameN-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCNCC1Cc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1cccc(F)c1
InChIInChI=1S/C24H29FN4O3S/c1-26-14-19-12-18-6-7-21(13-23(18)22(19)11-17-4-3-5-20(25)10-17)32-9-8-28-33(30,31)24-15-29(2)16-27-24/h3-7,10,13,15-16,19,22,26,28H,8-9,11-12,14H2,1-2H3
InChIKeyWOCHIIIDOXDXCK-UHFFFAOYSA-N
XLogP2.63
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656544
N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656167
N-[2-[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56656431
N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71245618
N-[2-[[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71249922
N-[2-[[3-[(3-chlorophenyl)methyl]-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 66740564
N-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 66744438
N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 56656029
N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 66741738
7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 159552131
N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
CID 141331523
N-[(3-benzyl-6-fluoro-2-propyl-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylimidazole-4-sulfonamide
CID 162033807

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 56656376) is N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide is CNCC1Cc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1cccc(F)c1.
What is the InChIKey of N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is WOCHIIIDOXDXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-26-14-19-12-18-6-7-21(13-23(18)22(19)11-17-4-3-5-20(25)10-17)32-9-8-28-33(30,31)24-15-29(2)16-27-24/h3-7,10,13,15-16,19,22,26,28H,8-9,11-12,14H2,1-2H3.
What are the key properties of N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 472.59 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56656376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).