1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone

C20H29NO3S — CID 58145461

IUPAC1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
SMILESCC(C)(C)S(=O)(=O)N1CCC(C(=O)Cc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C20H29NO3S/c1-20(2,3)25(23,24)21-11-9-17(10-12-21)19(22)14-15-7-8-16-5-4-6-18(16)13-15/h7-8,13,17H,4-6,9-12,14H2,1-3H3
InChIKeyXQRJXORUSOKJJJ-UHFFFAOYSA-N
MW363.52 g/mol
LogP3.13
Rot. Bonds4

About 1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone

1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone (PubChem CID 58145461) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is 1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
PubChem CID58145461
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
SMILESCC(C)(C)S(=O)(=O)N1CCC(C(=O)Cc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C20H29NO3S/c1-20(2,3)25(23,24)21-11-9-17(10-12-21)19(22)14-15-7-8-16-5-4-6-18(16)13-15/h7-8,13,17H,4-6,9-12,14H2,1-3H3
InChIKeyXQRJXORUSOKJJJ-UHFFFAOYSA-N
XLogP3.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone?
The IUPAC name of 1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone (CID 58145461) is 1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone.
What is the SMILES notation for 1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone?
The canonical SMILES for 1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone is CC(C)(C)S(=O)(=O)N1CCC(C(=O)Cc2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone?
The InChIKey is XQRJXORUSOKJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-20(2,3)25(23,24)21-11-9-17(10-12-21)19(22)14-15-7-8-16-5-4-6-18(16)13-15/h7-8,13,17H,4-6,9-12,14H2,1-3H3.
What are the key properties of 1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone?
1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone has a molecular weight of 363.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone is sourced from PubChem (CID 58145461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).