1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide

C24H29FN4O3S — CID 123611067

IUPAC1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide
SMILESCNCC1Cc2cc(F)c(OCCCn3cc(S(N)(=O)=O)cn3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H29FN4O3S/c1-27-14-19-11-18-12-23(25)24(13-22(18)21(19)10-17-6-3-2-4-7-17)32-9-5-8-29-16-20(15-28-29)33(26,30)31/h2-4,6-7,12-13,15-16,19,21,27H,5,8-11,14H2,1H3,(H2,26,30,31)
InChIKeyATRQXXZPYWYKTF-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.86
Rot. Bonds10

About 1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide

1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide (PubChem CID 123611067) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide
PubChem CID123611067
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide
SMILESCNCC1Cc2cc(F)c(OCCCn3cc(S(N)(=O)=O)cn3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H29FN4O3S/c1-27-14-19-11-18-12-23(25)24(13-22(18)21(19)10-17-6-3-2-4-7-17)32-9-5-8-29-16-20(15-28-29)33(26,30)31/h2-4,6-7,12-13,15-16,19,21,27H,5,8-11,14H2,1H3,(H2,26,30,31)
InChIKeyATRQXXZPYWYKTF-UHFFFAOYSA-N
XLogP2.86
TPSA99.24 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 ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]pyrazole-4-sulfonamide
CID 123799488
2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine
CID 90430087
N-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 66744438
1-[3-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]propyl]imidazole-4-sulfonamide
CID 123399812
N-[2-[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
CID 56656237
N-[2-[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56656431
N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656167
1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine
CID 90401916
N-[(3-benzyl-6-fluoro-2-propyl-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylimidazole-4-sulfonamide
CID 162033807
N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 56837077
1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide
CID 66745311
N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656376

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide (CID 123611067) is 1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide is CNCC1Cc2cc(F)c(OCCCn3cc(S(N)(=O)=O)cn3)cc2C1Cc1ccccc1.
What is the InChIKey of 1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide?
The InChIKey is ATRQXXZPYWYKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-27-14-19-11-18-12-23(25)24(13-22(18)21(19)10-17-6-3-2-4-7-17)32-9-5-8-29-16-20(15-28-29)33(26,30)31/h2-4,6-7,12-13,15-16,19,21,27H,5,8-11,14H2,1H3,(H2,26,30,31).
What are the key properties of 1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide?
1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide has a molecular weight of 472.59 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 123611067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).