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

C26H33FN2O2S — CID 56656372

IUPACN-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1)C1CCC1
InChIInChI=1S/C26H33FN2O2S/c27-26-17-21-15-22(18-29-12-5-13-29)24(14-19-6-2-1-3-7-19)25(21)16-20(26)10-11-28-32(30,31)23-8-4-9-23/h1-3,6-7,16-17,22-24,28H,4-5,8-15,18H2
InChIKeyUQZOZSNCBFQUHB-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.04
Rot. Bonds9

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

N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide (PubChem CID 56656372) has the molecular formula C26H33FN2O2S and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
PubChem CID56656372
Molecular FormulaC26H33FN2O2S
Molecular Weight456.63 g/mol
Exact Mass456.22
IUPAC NameN-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1)C1CCC1
InChIInChI=1S/C26H33FN2O2S/c27-26-17-21-15-22(18-29-12-5-13-29)24(14-19-6-2-1-3-7-19)25(21)16-20(26)10-11-28-32(30,31)23-8-4-9-23/h1-3,6-7,16-17,22-24,28H,4-5,8-15,18H2
InChIKeyUQZOZSNCBFQUHB-UHFFFAOYSA-N
XLogP4.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide?
The IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide (CID 56656372) is N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide?
The canonical SMILES for N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide is O=S(=O)(NCCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1)C1CCC1.
What is the InChIKey of N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide?
The InChIKey is UQZOZSNCBFQUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O2S/c27-26-17-21-15-22(18-29-12-5-13-29)24(14-19-6-2-1-3-7-19)25(21)16-20(26)10-11-28-32(30,31)23-8-4-9-23/h1-3,6-7,16-17,22-24,28H,4-5,8-15,18H2.
What are the key properties of N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide?
N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide has a molecular weight of 456.63 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 56656372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).