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

C26H41N5O7S2 — CID 21268036

IUPACN-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCN(CCCS(=O)(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)CC1)c1cccc2c1OCCO2
InChIInChI=1S/C26H41N5O7S2/c32-26(23-5-3-6-24-25(23)38-19-18-37-24)27-21-22-7-12-28(13-8-22)9-4-20-39(33,34)29-14-16-31(17-15-29)40(35,36)30-10-1-2-11-30/h3,5-6,22H,1-2,4,7-21H2,(H,27,32)
InChIKeyNJFZJVVGJCIANV-UHFFFAOYSA-N
MW599.78 g/mol
LogP0.58
Rot. Bonds10

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

N-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 21268036) has the molecular formula C26H41N5O7S2 and a molecular weight of 599.78 g/mol. Its IUPAC name is N-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID21268036
Molecular FormulaC26H41N5O7S2
Molecular Weight599.78 g/mol
Exact Mass599.24
IUPAC NameN-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCN(CCCS(=O)(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)CC1)c1cccc2c1OCCO2
InChIInChI=1S/C26H41N5O7S2/c32-26(23-5-3-6-24-25(23)38-19-18-37-24)27-21-22-7-12-28(13-8-22)9-4-20-39(33,34)29-14-16-31(17-15-29)40(35,36)30-10-1-2-11-30/h3,5-6,22H,1-2,4,7-21H2,(H,27,32)
InChIKeyNJFZJVVGJCIANV-UHFFFAOYSA-N
XLogP0.58
TPSA128.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.78
LogP ≤ 50.58
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-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 21268036) is N-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-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-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCC1CCN(CCCS(=O)(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)CC1)c1cccc2c1OCCO2.
What is the InChIKey of N-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is NJFZJVVGJCIANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O7S2/c32-26(23-5-3-6-24-25(23)38-19-18-37-24)27-21-22-7-12-28(13-8-22)9-4-20-39(33,34)29-14-16-31(17-15-29)40(35,36)30-10-1-2-11-30/h3,5-6,22H,1-2,4,7-21H2,(H,27,32).
What are the key properties of N-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 599.78 g/mol, XLogP of 0.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 21268036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).