[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone

C26H27N3O5S — CID 27372650

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone
SMILESCc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cn2)cc1C
InChIInChI=1S/C26H27N3O5S/c1-18-3-6-22(13-19(18)2)35(31,32)25-8-5-21(15-27-25)26(30)29-11-9-28(10-12-29)16-20-4-7-23-24(14-20)34-17-33-23/h3-8,13-15H,9-12,16-17H2,1-2H3
InChIKeyQYMHEBVURPWWTK-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.22
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone (PubChem CID 27372650) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone
PubChem CID27372650
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone
SMILESCc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cn2)cc1C
InChIInChI=1S/C26H27N3O5S/c1-18-3-6-22(13-19(18)2)35(31,32)25-8-5-21(15-27-25)26(30)29-11-9-28(10-12-29)16-20-4-7-23-24(14-20)34-17-33-23/h3-8,13-15H,9-12,16-17H2,1-2H3
InChIKeyQYMHEBVURPWWTK-UHFFFAOYSA-N
XLogP3.22
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone with MolForge

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Related Compounds

(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2231075
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 28590360
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
CID 25440664
1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23762555
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone (CID 27372650) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone is Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cn2)cc1C.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone?
The InChIKey is QYMHEBVURPWWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-18-3-6-22(13-19(18)2)35(31,32)25-8-5-21(15-27-25)26(30)29-11-9-28(10-12-29)16-20-4-7-23-24(14-20)34-17-33-23/h3-8,13-15H,9-12,16-17H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone has a molecular weight of 493.59 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone is sourced from PubChem (CID 27372650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).