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

C26H34N2O3S — CID 56656240

IUPACN-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)C(Cc1ccccc1)C(CN1CCC1)C2)C1CCC1
InChIInChI=1S/C26H34N2O3S/c29-32(30,24-8-4-9-24)27-12-15-31-23-11-10-21-17-22(19-28-13-5-14-28)25(26(21)18-23)16-20-6-2-1-3-7-20/h1-3,6-7,10-11,18,22,24-25,27H,4-5,8-9,12-17,19H2
InChIKeyQKJOCICMHAKJMT-UHFFFAOYSA-N
MW454.64 g/mol
LogP3.74
Rot. Bonds10

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

N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (PubChem CID 56656240) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
PubChem CID56656240
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC NameN-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)C(Cc1ccccc1)C(CN1CCC1)C2)C1CCC1
InChIInChI=1S/C26H34N2O3S/c29-32(30,24-8-4-9-24)27-12-15-31-23-11-10-21-17-22(19-28-13-5-14-28)25(26(21)18-23)16-20-6-2-1-3-7-20/h1-3,6-7,10-11,18,22,24-25,27H,4-5,8-9,12-17,19H2
InChIKeyQKJOCICMHAKJMT-UHFFFAOYSA-N
XLogP3.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
CID 56655490
3-[[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide
CID 123377805
N-[2-[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
CID 56656237
N-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 66745294
N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71245486
2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine
CID 91060824
1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 161388678
N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 57471439
N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656376
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
N-[2-[[7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]benzenesulfonamide;hydrochloride
CID 57471180
1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid
CID 172817222

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The IUPAC name of N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (CID 56656240) is N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The canonical SMILES for N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is O=S(=O)(NCCOc1ccc2c(c1)C(Cc1ccccc1)C(CN1CCC1)C2)C1CCC1.
What is the InChIKey of N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The InChIKey is QKJOCICMHAKJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c29-32(30,24-8-4-9-24)27-12-15-31-23-11-10-21-17-22(19-28-13-5-14-28)25(26(21)18-23)16-20-6-2-1-3-7-20/h1-3,6-7,10-11,18,22,24-25,27H,4-5,8-9,12-17,19H2.
What are the key properties of N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide has a molecular weight of 454.64 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 56656240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).