2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone

C23H28N2O5S — CID 42914195

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)CCN2CCN(C(=O)C3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C23H28N2O5S/c1-17-7-8-18(2)22(15-17)31(27,28)14-13-24-9-11-25(12-10-24)23(26)21-16-29-19-5-3-4-6-20(19)30-21/h3-8,15,21H,9-14,16H2,1-2H3
InChIKeyKSCWUZIDKCFLHF-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.06
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone (PubChem CID 42914195) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone
PubChem CID42914195
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)CCN2CCN(C(=O)C3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C23H28N2O5S/c1-17-7-8-18(2)22(15-17)31(27,28)14-13-24-9-11-25(12-10-24)23(26)21-16-29-19-5-3-4-6-20(19)30-21/h3-8,15,21H,9-14,16H2,1-2H3
InChIKeyKSCWUZIDKCFLHF-UHFFFAOYSA-N
XLogP2.06
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7920805
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methanone
CID 43010619
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 9368272
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 9368281
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide
CID 30101273
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 51231675
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336682

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone (CID 42914195) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone is Cc1ccc(C)c(S(=O)(=O)CCN2CCN(C(=O)C3COc4ccccc4O3)CC2)c1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone?
The InChIKey is KSCWUZIDKCFLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17-7-8-18(2)22(15-17)31(27,28)14-13-24-9-11-25(12-10-24)23(26)21-16-29-19-5-3-4-6-20(19)30-21/h3-8,15,21H,9-14,16H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone has a molecular weight of 444.55 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42914195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).