N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

C26H33FN2O3S — CID 56656489

IUPACN-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(CN1CCC1)C2
InChIInChI=1S/C26H33FN2O3S/c27-23-4-1-3-20(13-23)14-25-22(17-29-10-2-11-29)15-21-7-8-24(16-26(21)25)32-12-9-28-33(30,31)18-19-5-6-19/h1,3-4,7-8,13,16,19,22,25,28H,2,5-6,9-12,14-15,17-18H2
InChIKeyZRQPJJCZVOZJND-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.74
Rot. Bonds11

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

N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 56656489) has the molecular formula C26H33FN2O3S and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID56656489
Molecular FormulaC26H33FN2O3S
Molecular Weight472.63 g/mol
Exact Mass472.22
IUPAC NameN-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(CN1CCC1)C2
InChIInChI=1S/C26H33FN2O3S/c27-23-4-1-3-20(13-23)14-25-22(17-29-10-2-11-29)15-21-7-8-24(16-26(21)25)32-12-9-28-33(30,31)18-19-5-6-19/h1,3-4,7-8,13,16,19,22,25,28H,2,5-6,9-12,14-15,17-18H2
InChIKeyZRQPJJCZVOZJND-UHFFFAOYSA-N
XLogP3.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-{2-[3-(3-Benzyl-azetidin-3-yl)-phenoxy]-ethyl}-C-cyclopropyl-methane sulfonamide
CID 66746666
N-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 145950133
1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide
CID 57467265
N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 57471291
N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 57471293
N-[2-[[(7R,8R)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
CID 71041880
N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71041884
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-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71042182
N-[2-[[(8S)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 119081225
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-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56655635

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 56656489) is N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(CN1CCC1)C2.
What is the InChIKey of N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is ZRQPJJCZVOZJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3S/c27-23-4-1-3-20(13-23)14-25-22(17-29-10-2-11-29)15-21-7-8-24(16-26(21)25)32-12-9-28-33(30,31)18-19-5-6-19/h1,3-4,7-8,13,16,19,22,25,28H,2,5-6,9-12,14-15,17-18H2.
What are the key properties of N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 472.63 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 56656489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).