4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol

C21H28N3O4S+ — CID 8690269

IUPAC4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol
SMILESO=S(=O)(c1cccc(C[NH+]2CCN(c3ccc(O)cc3)CC2)c1)N1CCOCC1
InChIInChI=1S/C21H27N3O4S/c25-20-6-4-19(5-7-20)23-10-8-22(9-11-23)17-18-2-1-3-21(16-18)29(26,27)24-12-14-28-15-13-24/h1-7,16,25H,8-15,17H2/p+1
InChIKeyNMTOLGAXBYAXOZ-UHFFFAOYSA-O
MW418.54 g/mol
LogP0.32
Rot. Bonds5

About 4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol

4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol (PubChem CID 8690269) has the molecular formula C21H28N3O4S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol
PubChem CID8690269
Molecular FormulaC21H28N3O4S+
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol
SMILESO=S(=O)(c1cccc(C[NH+]2CCN(c3ccc(O)cc3)CC2)c1)N1CCOCC1
InChIInChI=1S/C21H27N3O4S/c25-20-6-4-19(5-7-20)23-10-8-22(9-11-23)17-18-2-1-3-21(16-18)29(26,27)24-12-14-28-15-13-24/h1-7,16,25H,8-15,17H2/p+1
InChIKeyNMTOLGAXBYAXOZ-UHFFFAOYSA-O
XLogP0.32
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[3-(3-morpholin-4-ylsulfonylphenyl)sulfonylphenyl]sulfonylmorpholine
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1-morpholin-4-yl-2-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-1-yl]ethanone
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CID 8020326
4-[3-[[4-[1-[(3-morpholin-4-ylsulfonylphenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]methyl]phenyl]sulfonylmorpholine
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N-(4-hydroxyphenyl)-3-morpholin-4-ylsulfonylbenzamide
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(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
4-[3-[(2-chloro-5-methylphenoxy)methyl]phenyl]sulfonylmorpholine
CID 9354119
N-[2-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-1-yl]ethyl]furan-2-carboxamide
CID 34610722
4-[3-[(3-methylazetidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 167009339

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol?
The IUPAC name of 4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol (CID 8690269) is 4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol.
What is the SMILES notation for 4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol?
The canonical SMILES for 4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol is O=S(=O)(c1cccc(C[NH+]2CCN(c3ccc(O)cc3)CC2)c1)N1CCOCC1.
What is the InChIKey of 4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol?
The InChIKey is NMTOLGAXBYAXOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O4S/c25-20-6-4-19(5-7-20)23-10-8-22(9-11-23)17-18-2-1-3-21(16-18)29(26,27)24-12-14-28-15-13-24/h1-7,16,25H,8-15,17H2/p+1.
What are the key properties of 4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol?
4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol has a molecular weight of 418.54 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperazin-4-ium-1-yl]phenol is sourced from PubChem (CID 8690269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).