2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone

C15H19ClN2O3S — CID 7131063

IUPAC2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C15H19ClN2O3S/c16-11-15(19)17-6-8-18(9-7-17)22(20,21)14-5-4-12-2-1-3-13(12)10-14/h4-5,10H,1-3,6-9,11H2
InChIKeySWPGKRORGRDTII-UHFFFAOYSA-N
MW342.85 g/mol
LogP1.25
Rot. Bonds3

About 2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 7131063) has the molecular formula C15H19ClN2O3S and a molecular weight of 342.85 g/mol. Its IUPAC name is 2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID7131063
Molecular FormulaC15H19ClN2O3S
Molecular Weight342.85 g/mol
Exact Mass342.08
IUPAC Name2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C15H19ClN2O3S/c16-11-15(19)17-6-8-18(9-7-17)22(20,21)14-5-4-12-2-1-3-13(12)10-14/h4-5,10H,1-3,6-9,11H2
InChIKeySWPGKRORGRDTII-UHFFFAOYSA-N
XLogP1.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone (CID 7131063) is 2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone is O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is SWPGKRORGRDTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3S/c16-11-15(19)17-6-8-18(9-7-17)22(20,21)14-5-4-12-2-1-3-13(12)10-14/h4-5,10H,1-3,6-9,11H2.
What are the key properties of 2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 342.85 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 7131063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).