3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one

C18H24N2O5S — CID 47015857

IUPAC3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one
SMILESCc1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c2c1C(C)CC2=O
InChIInChI=1S/C18H24N2O5S/c1-12-4-5-15(18-14(21)10-13(2)17(12)18)25-11-16(22)19-6-8-20(9-7-19)26(3,23)24/h4-5,13H,6-11H2,1-3H3
InChIKeyHGQHFSQBHMTJQW-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.17
Rot. Bonds4

About 3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one

3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one (PubChem CID 47015857) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one
PubChem CID47015857
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one
SMILESCc1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c2c1C(C)CC2=O
InChIInChI=1S/C18H24N2O5S/c1-12-4-5-15(18-14(21)10-13(2)17(12)18)25-11-16(22)19-6-8-20(9-7-19)26(3,23)24/h4-5,13H,6-11H2,1-3H3
InChIKeyHGQHFSQBHMTJQW-UHFFFAOYSA-N
XLogP1.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one
CID 31781453
7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one
CID 47015854
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide
CID 42927570
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528
2-[4-(4-methylphenyl)phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31686501
2-(4-ethoxyphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31688394
N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]phenyl]acetamide
CID 31675809
methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate
CID 47084546
2-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 97430729
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone
CID 39977224
2-(1-methylindol-4-yl)oxy-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110205754
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 31734856

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one (CID 47015857) is 3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one is Cc1ccc(OCC(=O)N2CCN(S(C)(=O)=O)CC2)c2c1C(C)CC2=O.
What is the InChIKey of 3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one?
The InChIKey is HGQHFSQBHMTJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12-4-5-15(18-14(21)10-13(2)17(12)18)25-11-16(22)19-6-8-20(9-7-19)26(3,23)24/h4-5,13H,6-11H2,1-3H3.
What are the key properties of 3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one?
3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one has a molecular weight of 380.47 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 47015857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).