3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide

C26H32F2N2O3S — CID 123927359

IUPAC3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide
SMILESNS(=O)(=O)C(CCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C26H32F2N2O3S/c27-21-4-1-3-17(11-21)12-22-20(16-30-8-2-9-30)13-19-14-24(28)25(15-23(19)22)33-10-7-26(18-5-6-18)34(29,31)32/h1,3-4,11,14-15,18,20,22,26H,2,5-10,12-13,16H2,(H2,29,31,32)
InChIKeyMYZQENHCROHKLG-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.01
Rot. Bonds10

About 3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide

3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide (PubChem CID 123927359) has the molecular formula C26H32F2N2O3S and a molecular weight of 490.62 g/mol. Its IUPAC name is 3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide
PubChem CID123927359
Molecular FormulaC26H32F2N2O3S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide
SMILESNS(=O)(=O)C(CCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C26H32F2N2O3S/c27-21-4-1-3-17(11-21)12-22-20(16-30-8-2-9-30)13-19-14-24(28)25(15-23(19)22)33-10-7-26(18-5-6-18)34(29,31)32/h1,3-4,11,14-15,18,20,22,26H,2,5-10,12-13,16H2,(H2,29,31,32)
InChIKeyMYZQENHCROHKLG-UHFFFAOYSA-N
XLogP4.01
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71042179
N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56655487
N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56655781
N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56655859
N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 56655951
N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56656101
N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56656169
N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56656307
1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
CID 56656375
N-[2-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56656432
N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 56656489
N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56656540

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(azetidin-1-ylmethyl)-6-fluoro-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)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide (CID 123927359) is 3-[[2-(azetidin-1-ylmethyl)-6-fluoro-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)-6-fluoro-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)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide is NS(=O)(=O)C(CCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(F)c1)C1CC1.
What is the InChIKey of 3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide?
The InChIKey is MYZQENHCROHKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O3S/c27-21-4-1-3-17(11-21)12-22-20(16-30-8-2-9-30)13-19-14-24(28)25(15-23(19)22)33-10-7-26(18-5-6-18)34(29,31)32/h1,3-4,11,14-15,18,20,22,26H,2,5-10,12-13,16H2,(H2,29,31,32).
What are the key properties of 3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide?
3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide has a molecular weight of 490.62 g/mol, XLogP of 4.01, 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)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide is sourced from PubChem (CID 123927359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).