2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

C17H24N2O3S — CID 138809140

IUPAC2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCS(=O)(=O)N1CCCN(C(=O)CC2CCc3ccccc32)CC1
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)19-10-4-9-18(11-12-19)17(20)13-15-8-7-14-5-2-3-6-16(14)15/h2-3,5-6,15H,4,7-13H2,1H3
InChIKeyZDOOLORQJPTXBZ-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.60
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 138809140) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID138809140
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCS(=O)(=O)N1CCCN(C(=O)CC2CCc3ccccc32)CC1
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)19-10-4-9-18(11-12-19)17(20)13-15-8-7-14-5-2-3-6-16(14)15/h2-3,5-6,15H,4,7-13H2,1H3
InChIKeyZDOOLORQJPTXBZ-UHFFFAOYSA-N
XLogP1.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-1-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]ethanone
CID 86955748
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone
CID 86955690
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
CID 86955627
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 86955286
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 86955427
2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 86955326
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 125175375
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone
CID 26394370
1-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one
CID 135095195
2-[1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178470
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 134704505

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 138809140) is 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is CS(=O)(=O)N1CCCN(C(=O)CC2CCc3ccccc32)CC1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is ZDOOLORQJPTXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23(21,22)19-10-4-9-18(11-12-19)17(20)13-15-8-7-14-5-2-3-6-16(14)15/h2-3,5-6,15H,4,7-13H2,1H3.
What are the key properties of 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 336.46 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 138809140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).