7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C22H33ClN4O5S — CID 21268046

IUPAC7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCN(CCCS(=O)(=O)N2CCNCC2)CC1)c1cc(Cl)cc2c1OCCO2
InChIInChI=1S/C22H33ClN4O5S/c23-18-14-19(21-20(15-18)31-11-12-32-21)22(28)25-16-17-2-7-26(8-3-17)6-1-13-33(29,30)27-9-4-24-5-10-27/h14-15,17,24H,1-13,16H2,(H,25,28)
InChIKeyHZLZPXJNLMWLLN-UHFFFAOYSA-N
MW501.05 g/mol
LogP1.18
Rot. Bonds8

About 7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 21268046) has the molecular formula C22H33ClN4O5S and a molecular weight of 501.05 g/mol. Its IUPAC name is 7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID21268046
Molecular FormulaC22H33ClN4O5S
Molecular Weight501.05 g/mol
Exact Mass500.19
IUPAC Name7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCN(CCCS(=O)(=O)N2CCNCC2)CC1)c1cc(Cl)cc2c1OCCO2
InChIInChI=1S/C22H33ClN4O5S/c23-18-14-19(21-20(15-18)31-11-12-32-21)22(28)25-16-17-2-7-26(8-3-17)6-1-13-33(29,30)27-9-4-24-5-10-27/h14-15,17,24H,1-13,16H2,(H,25,28)
InChIKeyHZLZPXJNLMWLLN-UHFFFAOYSA-N
XLogP1.18
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 21268046) is 7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCC1CCN(CCCS(=O)(=O)N2CCNCC2)CC1)c1cc(Cl)cc2c1OCCO2.
What is the InChIKey of 7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is HZLZPXJNLMWLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O5S/c23-18-14-19(21-20(15-18)31-11-12-32-21)22(28)25-16-17-2-7-26(8-3-17)6-1-13-33(29,30)27-9-4-24-5-10-27/h14-15,17,24H,1-13,16H2,(H,25,28).
What are the key properties of 7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 501.05 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[1-(3-piperazin-1-ylsulfonylpropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 21268046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).