(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol

C18H31N3O5S+2 — CID 7746018

IUPAC(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
SMILESC[NH+]1CC[NH+](C[C@@H](O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIInChI=1S/C18H29N3O5S/c1-19-6-8-20(9-7-19)14-16(22)15-26-17-2-4-18(5-3-17)27(23,24)21-10-12-25-13-11-21/h2-5,16,22H,6-15H2,1H3/p+2/t16-/m1/s1
InChIKeyBKUOJFQQAPCHCR-MRXNPFEDSA-P
MW401.53 g/mol
LogP-3.14
Rot. Bonds7

About (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol

(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol (PubChem CID 7746018) has the molecular formula C18H31N3O5S+2 and a molecular weight of 401.53 g/mol. Its IUPAC name is (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
PubChem CID7746018
Molecular FormulaC18H31N3O5S+2
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Name(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
SMILESC[NH+]1CC[NH+](C[C@@H](O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIInChI=1S/C18H29N3O5S/c1-19-6-8-20(9-7-19)14-16(22)15-26-17-2-4-18(5-3-17)27(23,24)21-10-12-25-13-11-21/h2-5,16,22H,6-15H2,1H3/p+2/t16-/m1/s1
InChIKeyBKUOJFQQAPCHCR-MRXNPFEDSA-P
XLogP-3.14
TPSA84.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 5-3.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol
CID 9322006
cyclohexyl-[(2R)-2-hydroxy-3-(4-morpholin-4-ylsulfonylphenoxy)propyl]-methylazanium
CID 2331104
(2R)-1-(4-morpholin-4-ylsulfonylphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 2331078
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 30729738
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 2331090
1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
CID 2144752
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 2999407
1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 7741281
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 4829654

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol (CID 7746018) is (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol is C[NH+]1CC[NH+](C[C@@H](O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1.
What is the InChIKey of (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
The InChIKey is BKUOJFQQAPCHCR-MRXNPFEDSA-P. The full InChI is InChI=1S/C18H29N3O5S/c1-19-6-8-20(9-7-19)14-16(22)15-26-17-2-4-18(5-3-17)27(23,24)21-10-12-25-13-11-21/h2-5,16,22H,6-15H2,1H3/p+2/t16-/m1/s1.
What are the key properties of (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol?
(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol has a molecular weight of 401.53 g/mol, XLogP of -3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 7746018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).