[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone

C24H27N5O5S — CID 55360151

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1ccc(-n2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)c(C)c1
InChIInChI=1S/C24H27N5O5S/c1-16-4-6-20(17(2)14-16)29-25-18(3)23(26-29)24(30)27-8-10-28(11-9-27)35(31,32)19-5-7-21-22(15-19)34-13-12-33-21/h4-7,14-15H,8-13H2,1-3H3
InChIKeyLNHXZHKXOMJMCA-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.11
Rot. Bonds4

About [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 55360151) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID55360151
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1ccc(-n2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)c(C)c1
InChIInChI=1S/C24H27N5O5S/c1-16-4-6-20(17(2)14-16)29-25-18(3)23(26-29)24(30)27-8-10-28(11-9-27)35(31,32)19-5-7-21-22(15-19)34-13-12-33-21/h4-7,14-15H,8-13H2,1-3H3
InChIKeyLNHXZHKXOMJMCA-UHFFFAOYSA-N
XLogP2.11
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2,4-dimethylphenyl)piperazine
CID 113075406
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 2430820
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 55532115
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4852739
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55863290
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110646741
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2108325
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 25163070
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone (CID 55360151) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone is Cc1ccc(-n2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)c(C)c1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is LNHXZHKXOMJMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-16-4-6-20(17(2)14-16)29-25-18(3)23(26-29)24(30)27-8-10-28(11-9-27)35(31,32)19-5-7-21-22(15-19)34-13-12-33-21/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 497.58 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 55360151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).