N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

C25H30ClFN2O3S — CID 66740762

IUPACN-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1cc2c(cc1F)CC(N1CCC1)C2Cc1cccc(Cl)c1
InChIInChI=1S/C25H30ClFN2O3S/c26-20-4-1-3-18(11-20)12-22-21-15-25(32-10-7-28-33(30,31)16-17-5-6-17)23(27)13-19(21)14-24(22)29-8-2-9-29/h1,3-4,11,13,15,17,22,24,28H,2,5-10,12,14,16H2
InChIKeyYYZBYPQCMHRZOG-UHFFFAOYSA-N
MW493.04 g/mol
LogP4.14
Rot. Bonds10

About N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 66740762) has the molecular formula C25H30ClFN2O3S and a molecular weight of 493.04 g/mol. Its IUPAC name is N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID66740762
Molecular FormulaC25H30ClFN2O3S
Molecular Weight493.04 g/mol
Exact Mass492.16
IUPAC NameN-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1cc2c(cc1F)CC(N1CCC1)C2Cc1cccc(Cl)c1
InChIInChI=1S/C25H30ClFN2O3S/c26-20-4-1-3-18(11-20)12-22-21-15-25(32-10-7-28-33(30,31)16-17-5-6-17)23(27)13-19(21)14-24(22)29-8-2-9-29/h1,3-4,11,13,15,17,22,24,28H,2,5-10,12,14,16H2
InChIKeyYYZBYPQCMHRZOG-UHFFFAOYSA-N
XLogP4.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.04
LogP ≤ 54.14
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

1-cyclopropyl-N-[2-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
CID 56837122
1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
CID 147277558
3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine
CID 56836984
2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine
CID 90430087
N-[2-[[8-[(3-chlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
CID 59547811
N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71245486
N-[2-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 57487165
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-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2-methyl-3,4-dihydropyrazole-4-sulfonamide
CID 163608733
N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 66744560
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
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 N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 66740762) is N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1cc2c(cc1F)CC(N1CCC1)C2Cc1cccc(Cl)c1.
What is the InChIKey of N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is YYZBYPQCMHRZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O3S/c26-20-4-1-3-18(11-20)12-22-21-15-25(32-10-7-28-33(30,31)16-17-5-6-17)23(27)13-19(21)14-24(22)29-8-2-9-29/h1,3-4,11,13,15,17,22,24,28H,2,5-10,12,14,16H2.
What are the key properties of N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 493.04 g/mol, XLogP of 4.14, 10 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-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 66740762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).