1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol

C25H33N3O7S — CID 4829654

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
SMILESO=S(=O)(c1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)N1CCOCC1
InChIInChI=1S/C25H33N3O7S/c29-21(18-33-22-2-4-23(5-3-22)36(30,31)28-11-13-32-14-12-28)17-27-9-7-26(8-10-27)16-20-1-6-24-25(15-20)35-19-34-24/h1-6,15,21,29H,7-14,16-19H2
InChIKeyUZDQIXZCMZWOJE-UHFFFAOYSA-N
MW519.62 g/mol
LogP0.99
Rot. Bonds9

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol (PubChem CID 4829654) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
PubChem CID4829654
Molecular FormulaC25H33N3O7S
Molecular Weight519.62 g/mol
Exact Mass519.20
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
SMILESO=S(=O)(c1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)N1CCOCC1
InChIInChI=1S/C25H33N3O7S/c29-21(18-33-22-2-4-23(5-3-22)36(30,31)28-11-13-32-14-12-28)17-27-9-7-26(8-10-27)16-20-1-6-24-25(15-20)35-19-34-24/h1-6,15,21,29H,7-14,16-19H2
InChIKeyUZDQIXZCMZWOJE-UHFFFAOYSA-N
XLogP0.99
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 30729738
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 2370092
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 7473121
[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 30731710
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1346948
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 53347882
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 2999407
(2S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-phenoxypropan-2-ol
CID 51969151
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 2139548
4-[4-[2-(1,3-benzodioxol-5-yl)ethyl]phenyl]sulfonylmorpholine
CID 162418217

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol (CID 4829654) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol is O=S(=O)(c1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)N1CCOCC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The InChIKey is UZDQIXZCMZWOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7S/c29-21(18-33-22-2-4-23(5-3-22)36(30,31)28-11-13-32-14-12-28)17-27-9-7-26(8-10-27)16-20-1-6-24-25(15-20)35-19-34-24/h1-6,15,21,29H,7-14,16-19H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol has a molecular weight of 519.62 g/mol, XLogP of 0.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 4829654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).