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

C22H25FN4O2S — CID 56837090

IUPACN-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCNC1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccccc1
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
InChIKeyJECCAYNKSCZQNF-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.51
Rot. Bonds7

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

N-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56837090) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID56837090
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCNC1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccccc1
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
InChIKeyJECCAYNKSCZQNF-UHFFFAOYSA-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

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Related Compounds

(3R,4S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 145953294
N-[[3-(1-amino-3-phenylpropan-2-yl)phenyl]methyl]-1-methylimidazole-4-sulfonamide
CID 56836671
N-[[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
CID 56836750
1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-4-(9H-fluoren-9-yl)piperazine
CID 2814415
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N,1-dimethyl-1H-imidazole-4-sulfonamide
CID 53324142
N-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 145952974
N-((7-Amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 57467289
N-[[7-amino-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 57467293
N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 57471322
N-{[7-(Azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl}-1-methyl-1H-imidazole-4-sulfonamide
CID 57471402
N-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 57471410
N-[(8-benzyl-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylimidazole-4-sulfonamide
CID 57471415

Frequently Asked Questions

What is the IUPAC name of N-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 56837090) is N-[[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-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide is CNC1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccccc1.
What is the InChIKey of N-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is JECCAYNKSCZQNF-UHFFFAOYSA-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.
What are the key properties of N-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[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-[[3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56837090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).