N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C25H40N4O7S2 — CID 15485936

IUPACN-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCCS(=O)(=O)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIInChI=1S/C25H40N4O7S2/c1-2-18-37(31,32)28-12-14-29(15-13-28)38(33,34)19-4-9-27-10-7-21(8-11-27)20-26-25(30)22-5-3-6-23-24(22)36-17-16-35-23/h3,5-6,21H,2,4,7-20H2,1H3,(H,26,30)
InChIKeyDCKRGHPLWLVBKI-UHFFFAOYSA-N
MW572.75 g/mol
LogP0.98
Rot. Bonds11

About N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 15485936) has the molecular formula C25H40N4O7S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID15485936
Molecular FormulaC25H40N4O7S2
Molecular Weight572.75 g/mol
Exact Mass572.23
IUPAC NameN-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCCCS(=O)(=O)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1
InChIInChI=1S/C25H40N4O7S2/c1-2-18-37(31,32)28-12-14-29(15-13-28)38(33,34)19-4-9-27-10-7-21(8-11-27)20-26-25(30)22-5-3-6-23-24(22)36-17-16-35-23/h3,5-6,21H,2,4,7-20H2,1H3,(H,26,30)
InChIKeyDCKRGHPLWLVBKI-UHFFFAOYSA-N
XLogP0.98
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 15485936) is N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CCCS(=O)(=O)N1CCN(S(=O)(=O)CCCN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1.
What is the InChIKey of N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is DCKRGHPLWLVBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O7S2/c1-2-18-37(31,32)28-12-14-29(15-13-28)38(33,34)19-4-9-27-10-7-21(8-11-27)20-26-25(30)22-5-3-6-23-24(22)36-17-16-35-23/h3,5-6,21H,2,4,7-20H2,1H3,(H,26,30).
What are the key properties of N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 572.75 g/mol, XLogP of 0.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-propylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 15485936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).