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

C26H33FN2O2S — CID 56656309

IUPACN-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1
InChIInChI=1S/C26H33FN2O2S/c27-26-16-22-14-23(17-29-11-4-12-29)24(13-19-5-2-1-3-6-19)25(22)15-21(26)9-10-28-32(30,31)18-20-7-8-20/h1-3,5-6,15-16,20,23-24,28H,4,7-14,17-18H2
InChIKeyMHTBDYCQGUNTFK-UHFFFAOYSA-N
MW456.63 g/mol
LogP3.90
Rot. Bonds10

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

N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 56656309) 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]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID56656309
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]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1
InChIInChI=1S/C26H33FN2O2S/c27-26-16-22-14-23(17-29-11-4-12-29)24(13-19-5-2-1-3-6-19)25(22)15-21(26)9-10-28-32(30,31)18-20-7-8-20/h1-3,5-6,15-16,20,23-24,28H,4,7-14,17-18H2
InChIKeyMHTBDYCQGUNTFK-UHFFFAOYSA-N
XLogP3.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.90
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]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide (CID 56656309) is N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1.
What is the InChIKey of N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is MHTBDYCQGUNTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O2S/c27-26-16-22-14-23(17-29-11-4-12-29)24(13-19-5-2-1-3-6-19)25(22)15-21(26)9-10-28-32(30,31)18-20-7-8-20/h1-3,5-6,15-16,20,23-24,28H,4,7-14,17-18H2.
What are the key properties of N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 456.63 g/mol, XLogP of 3.90, 10 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]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 56656309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).