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

C25H31FN2O2S — CID 66744409

IUPACN-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1)C1CCC1
InChIInChI=1S/C25H31FN2O2S/c26-25-15-19-13-21(17-28-10-5-11-28)23(12-18-6-2-1-3-7-18)24(19)14-20(25)16-27-31(29,30)22-8-4-9-22/h1-3,6-7,14-15,21-23,27H,4-5,8-13,16-17H2
InChIKeyIMGPVVZAPHSXNW-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.00
Rot. Bonds8

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

N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide (PubChem CID 66744409) 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]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
PubChem CID66744409
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]cyclobutanesulfonamide
SMILESO=S(=O)(NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1)C1CCC1
InChIInChI=1S/C25H31FN2O2S/c26-25-15-19-13-21(17-28-10-5-11-28)23(12-18-6-2-1-3-7-18)24(19)14-20(25)16-27-31(29,30)22-8-4-9-22/h1-3,6-7,14-15,21-23,27H,4-5,8-13,16-17H2
InChIKeyIMGPVVZAPHSXNW-UHFFFAOYSA-N
XLogP4.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.00
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]cyclobutanesulfonamide?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide (CID 66744409) is N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide is O=S(=O)(NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1)C1CCC1.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
The InChIKey is IMGPVVZAPHSXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2S/c26-25-15-19-13-21(17-28-10-5-11-28)23(12-18-6-2-1-3-7-18)24(19)14-20(25)16-27-31(29,30)22-8-4-9-22/h1-3,6-7,14-15,21-23,27H,4-5,8-13,16-17H2.
What are the key properties of N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide has a molecular weight of 442.60 g/mol, XLogP of 4.00, 8 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]cyclobutanesulfonamide is sourced from PubChem (CID 66744409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).