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

C23H27N3O5S — CID 1297632

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H27N3O5S/c27-23(19-4-6-20(7-5-19)32(28,29)26-9-1-2-10-26)25-13-11-24(12-14-25)16-18-3-8-21-22(15-18)31-17-30-21/h3-8,15H,1-2,9-14,16-17H2
InChIKeyZBMHMMGYDVINGJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.16
Rot. Bonds5

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 1297632) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID1297632
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H27N3O5S/c27-23(19-4-6-20(7-5-19)32(28,29)26-9-1-2-10-26)25-13-11-24(12-14-25)16-18-3-8-21-22(15-18)31-17-30-21/h3-8,15H,1-2,9-14,16-17H2
InChIKeyZBMHMMGYDVINGJ-UHFFFAOYSA-N
XLogP2.16
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 1297632) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is ZBMHMMGYDVINGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c27-23(19-4-6-20(7-5-19)32(28,29)26-9-1-2-10-26)25-13-11-24(12-14-25)16-18-3-8-21-22(15-18)31-17-30-21/h3-8,15H,1-2,9-14,16-17H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 457.55 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 1297632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).