N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide

C22H25FN4O2S — CID 56837077

IUPACN-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCN[C@H]1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H25FN4O2S/c1-24-21-11-16-10-20(23)17(12-26-30(28,29)22-13-27(2)14-25-22)9-18(16)19(21)8-15-6-4-3-5-7-15/h3-7,9-10,13-14,19,21,24,26H,8,11-12H2,1-2H3/t19-,21-/m0/s1
InChIKeyJECCAYNKSCZQNF-FPOVZHCZSA-N
MW428.53 g/mol
LogP2.51
Rot. Bonds7

About N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide

N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56837077) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID56837077
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCN[C@H]1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H25FN4O2S/c1-24-21-11-16-10-20(23)17(12-26-30(28,29)22-13-27(2)14-25-22)9-18(16)19(21)8-15-6-4-3-5-7-15/h3-7,9-10,13-14,19,21,24,26H,8,11-12H2,1-2H3/t19-,21-/m0/s1
InChIKeyJECCAYNKSCZQNF-FPOVZHCZSA-N
XLogP2.51
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-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

N-[(3-benzyl-6-fluoro-2-propyl-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylimidazole-4-sulfonamide
CID 162033807
[1-benzyl-5-fluoro-6-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-2-yl]-ethylcarbamic acid
CID 90401876
N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656167
N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71245618
N-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 66744438
N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 159662109
N-[[(3S,4S)-4-benzyl-3-(cyclopropylmethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 71245648
N-[[(3S,4S)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 71245420
N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 71245418
N-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 159662108
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-[[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 N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 56837077) is N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide is CN[C@H]1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is JECCAYNKSCZQNF-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-24-21-11-16-10-20(23)17(12-26-30(28,29)22-13-27(2)14-25-22)9-18(16)19(21)8-15-6-4-3-5-7-15/h3-7,9-10,13-14,19,21,24,26H,8,11-12H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 428.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56837077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).