3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine

C26H31ClN2O2S — CID 56836984

IUPAC3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine
SMILESO=S(=O)(CC1CC1)N1CC(c2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N2CCC2)C3)C1
InChIInChI=1S/C26H31ClN2O2S/c27-23-4-1-3-19(11-23)12-25-24-13-20(7-8-21(24)14-26(25)28-9-2-10-28)22-15-29(16-22)32(30,31)17-18-5-6-18/h1,3-4,7-8,11,13,18,22,25-26H,2,5-6,9-10,12,14-17H2
InChIKeyDJVDUWXJMWPBGM-UHFFFAOYSA-N
MW471.07 g/mol
LogP4.44
Rot. Bonds7

About 3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine

3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine (PubChem CID 56836984) has the molecular formula C26H31ClN2O2S and a molecular weight of 471.07 g/mol. Its IUPAC name is 3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine.

Molecular Properties

Compound Name3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine
PubChem CID56836984
Molecular FormulaC26H31ClN2O2S
Molecular Weight471.07 g/mol
Exact Mass470.18
IUPAC Name3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine
SMILESO=S(=O)(CC1CC1)N1CC(c2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N2CCC2)C3)C1
InChIInChI=1S/C26H31ClN2O2S/c27-23-4-1-3-19(11-23)12-25-24-13-20(7-8-21(24)14-26(25)28-9-2-10-28)22-15-29(16-22)32(30,31)17-18-5-6-18/h1,3-4,7-8,11,13,18,22,25-26H,2,5-6,9-10,12,14-17H2
InChIKeyDJVDUWXJMWPBGM-UHFFFAOYSA-N
XLogP4.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.07
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 66740762
N-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 66741738
1-[1-[(3-chlorophenyl)methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]azetidine
CID 59547808
4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride
CID 160821680
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-[[8-[(3-chlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
CID 59547811
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
[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 118023315
N-[[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 56656099
N-[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl]-1-methylimidazole-4-sulfonamide
CID 118023104
3-[(3-chlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 118991788

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine?
The IUPAC name of 3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine (CID 56836984) is 3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine.
What is the SMILES notation for 3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine?
The canonical SMILES for 3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine is O=S(=O)(CC1CC1)N1CC(c2ccc3c(c2)C(Cc2cccc(Cl)c2)C(N2CCC2)C3)C1.
What is the InChIKey of 3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine?
The InChIKey is DJVDUWXJMWPBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O2S/c27-23-4-1-3-19(11-23)12-25-24-13-20(7-8-21(24)14-26(25)28-9-2-10-28)22-15-29(16-22)32(30,31)17-18-5-6-18/h1,3-4,7-8,11,13,18,22,25-26H,2,5-6,9-10,12,14-17H2.
What are the key properties of 3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine?
3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine has a molecular weight of 471.07 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine is sourced from PubChem (CID 56836984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).