2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C22H26N2O3S — CID 9011607

IUPAC2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCC4)CC2)c(C)c1
InChIInChI=1S/C22H26N2O3S/c1-16-6-9-21(17(2)14-16)28(26,27)24-12-10-23(11-13-24)22(25)20-8-7-18-4-3-5-19(18)15-20/h6-9,14-15H,3-5,10-13H2,1-2H3
InChIKeyHOVOXSQIHAVYKJ-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.94
Rot. Bonds3

About 2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 9011607) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID9011607
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCC4)CC2)c(C)c1
InChIInChI=1S/C22H26N2O3S/c1-16-6-9-21(17(2)14-16)28(26,27)24-12-10-23(11-13-24)22(25)20-8-7-18-4-3-5-19(18)15-20/h6-9,14-15H,3-5,10-13H2,1-2H3
InChIKeyHOVOXSQIHAVYKJ-UHFFFAOYSA-N
XLogP2.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 26283470
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 18292010
N-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 46407162
2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810059
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 27231569
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
CID 17470269
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 9011607) is 2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCC4)CC2)c(C)c1.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is HOVOXSQIHAVYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-16-6-9-21(17(2)14-16)28(26,27)24-12-10-23(11-13-24)22(25)20-8-7-18-4-3-5-19(18)15-20/h6-9,14-15H,3-5,10-13H2,1-2H3.
What are the key properties of 2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 398.53 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 9011607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).