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

C25H31FN2O2S — CID 66744799

IUPACN-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1
InChIInChI=1S/C25H31FN2O2S/c26-25-14-20-12-22(16-28-9-4-10-28)23(11-18-5-2-1-3-6-18)24(20)13-21(25)15-27-31(29,30)17-19-7-8-19/h1-3,5-6,13-14,19,22-23,27H,4,7-12,15-17H2
InChIKeyUPFUGLGOMIBNOW-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.86
Rot. Bonds9

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

N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide (PubChem CID 66744799) has the molecular formula C25H31FN2O2S and a molecular weight of 442.60 g/mol. Its IUPAC name is N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
PubChem CID66744799
Molecular FormulaC25H31FN2O2S
Molecular Weight442.60 g/mol
Exact Mass442.21
IUPAC NameN-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1
InChIInChI=1S/C25H31FN2O2S/c26-25-14-20-12-22(16-28-9-4-10-28)23(11-18-5-2-1-3-6-18)24(20)13-21(25)15-27-31(29,30)17-19-7-8-19/h1-3,5-6,13-14,19,22-23,27H,4,7-12,15-17H2
InChIKeyUPFUGLGOMIBNOW-UHFFFAOYSA-N
XLogP3.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide (CID 66744799) is N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is UPFUGLGOMIBNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2S/c26-25-14-20-12-22(16-28-9-4-10-28)23(11-18-5-2-1-3-6-18)24(20)13-21(25)15-27-31(29,30)17-19-7-8-19/h1-3,5-6,13-14,19,22-23,27H,4,7-12,15-17H2.
What are the key properties of N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 442.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 66744799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).