N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide

C26H29F3N4O2S — CID 56656029

IUPACN-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(C(F)(F)F)c2)C(CN2CCC2)C3)c1
InChIInChI=1S/C26H29F3N4O2S/c1-32-16-25(30-17-32)36(34,35)31-14-19-6-7-20-13-21(15-33-8-3-9-33)24(23(20)12-19)11-18-4-2-5-22(10-18)26(27,28)29/h2,4-7,10,12,16-17,21,24,31H,3,8-9,11,13-15H2,1H3
InChIKeyLPDJBSNEQANDBG-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.12
Rot. Bonds8

About N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide

N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56656029) has the molecular formula C26H29F3N4O2S and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID56656029
Molecular FormulaC26H29F3N4O2S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC NameN-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(C(F)(F)F)c2)C(CN2CCC2)C3)c1
InChIInChI=1S/C26H29F3N4O2S/c1-32-16-25(30-17-32)36(34,35)31-14-19-6-7-20-13-21(15-33-8-3-9-33)24(23(20)12-19)11-18-4-2-5-22(10-18)26(27,28)29/h2,4-7,10,12,16-17,21,24,31H,3,8-9,11,13-15H2,1H3
InChIKeyLPDJBSNEQANDBG-UHFFFAOYSA-N
XLogP4.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 66741738
N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 66745294
N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 66744560
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-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 159662109
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-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656376
N-[(3-benzyl-6-fluoro-2-propyl-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylimidazole-4-sulfonamide
CID 162033807
7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 159552131
2-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
CID 122150328
N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 56837077

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide (CID 56656029) is N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(C(F)(F)F)c2)C(CN2CCC2)C3)c1.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is LPDJBSNEQANDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2S/c1-32-16-25(30-17-32)36(34,35)31-14-19-6-7-20-13-21(15-33-8-3-9-33)24(23(20)12-19)11-18-4-2-5-22(10-18)26(27,28)29/h2,4-7,10,12,16-17,21,24,31H,3,8-9,11,13-15H2,1H3.
What are the key properties of N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 518.61 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56656029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).