[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone

C24H29N3O6S — CID 2345134

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C24H29N3O6S/c1-18-2-4-20(15-23(18)34(29,30)27-10-12-31-13-11-27)24(28)26-8-6-25(7-9-26)16-19-3-5-21-22(14-19)33-17-32-21/h2-5,14-15H,6-13,16-17H2,1H3
InChIKeyKTZLORPUYVCJBD-UHFFFAOYSA-N
MW487.58 g/mol
LogP1.70
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 2345134) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID2345134
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C24H29N3O6S/c1-18-2-4-20(15-23(18)34(29,30)27-10-12-31-13-11-27)24(28)26-8-6-25(7-9-26)16-19-3-5-21-22(14-19)33-17-32-21/h2-5,14-15H,6-13,16-17H2,1H3
InChIKeyKTZLORPUYVCJBD-UHFFFAOYSA-N
XLogP1.70
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone (CID 2345134) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone is Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is KTZLORPUYVCJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-18-2-4-20(15-23(18)34(29,30)27-10-12-31-13-11-27)24(28)26-8-6-25(7-9-26)16-19-3-5-21-22(14-19)33-17-32-21/h2-5,14-15H,6-13,16-17H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 487.58 g/mol, XLogP of 1.70, 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]-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 2345134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).