3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide

C26H33FN2O3S — CID 123377805

IUPAC3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide
SMILESNS(=O)(=O)C(CCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(CN1CCC1)C2)C1CC1
InChIInChI=1S/C26H33FN2O3S/c27-22-4-1-3-18(13-22)14-24-21(17-29-10-2-11-29)15-20-7-8-23(16-25(20)24)32-12-9-26(19-5-6-19)33(28,30)31/h1,3-4,7-8,13,16,19,21,24,26H,2,5-6,9-12,14-15,17H2,(H2,28,30,31)
InChIKeyLNJWXWDGTKRRME-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.87
Rot. Bonds10

About 3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide

3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide (PubChem CID 123377805) has the molecular formula C26H33FN2O3S and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide
PubChem CID123377805
Molecular FormulaC26H33FN2O3S
Molecular Weight472.63 g/mol
Exact Mass472.22
IUPAC Name3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide
SMILESNS(=O)(=O)C(CCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(CN1CCC1)C2)C1CC1
InChIInChI=1S/C26H33FN2O3S/c27-22-4-1-3-18(13-22)14-24-21(17-29-10-2-11-29)15-20-7-8-23(16-25(20)24)32-12-9-26(19-5-6-19)33(28,30)31/h1,3-4,7-8,13,16,19,21,24,26H,2,5-6,9-12,14-15,17H2,(H2,28,30,31)
InChIKeyLNJWXWDGTKRRME-UHFFFAOYSA-N
XLogP3.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide
CID 123927359
2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-cyclopropylethanesulfonamide
CID 123606345
N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56656240
N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
CID 56655490
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-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656376
3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine
CID 66741423
N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56655557
ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 68511283
1-[2-(3-fluorophenoxy)ethyl]-N-methylpiperidin-3-amine
CID 119919442
N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 66744560
N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylethanesulfonamide
CID 91279869

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide?
The IUPAC name of 3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide (CID 123377805) is 3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide.
What is the SMILES notation for 3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide?
The canonical SMILES for 3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide is NS(=O)(=O)C(CCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(CN1CCC1)C2)C1CC1.
What is the InChIKey of 3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide?
The InChIKey is LNJWXWDGTKRRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3S/c27-22-4-1-3-18(13-22)14-24-21(17-29-10-2-11-29)15-20-7-8-23(16-25(20)24)32-12-9-26(19-5-6-19)33(28,30)31/h1,3-4,7-8,13,16,19,21,24,26H,2,5-6,9-12,14-15,17H2,(H2,28,30,31).
What are the key properties of 3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide?
3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide has a molecular weight of 472.63 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide is sourced from PubChem (CID 123377805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).