4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid

C27H31N2O5S+ — CID 170764299

IUPAC4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid
SMILESCc1cc(S(N)=O)ccc1-c1cc(O)cc(C[N+]2(C(C)c3ccc(C(=O)O)cc3)CCOCC2)c1
InChIInChI=1S/C27H30N2O5S/c1-18-13-25(35(28)33)7-8-26(18)23-14-20(15-24(30)16-23)17-29(9-11-34-12-10-29)19(2)21-3-5-22(6-4-21)27(31)32/h3-8,13-16,19H,9-12,17,28H2,1-2H3,(H-,30,31,32)/p+1
InChIKeyMXUXXDYEKCTVHP-UHFFFAOYSA-O
MW495.62 g/mol
LogP4.16
Rot. Bonds7

About 4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid

4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid (PubChem CID 170764299) has the molecular formula C27H31N2O5S+ and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid
PubChem CID170764299
Molecular FormulaC27H31N2O5S+
Molecular Weight495.62 g/mol
Exact Mass495.19
IUPAC Name4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid
SMILESCc1cc(S(N)=O)ccc1-c1cc(O)cc(C[N+]2(C(C)c3ccc(C(=O)O)cc3)CCOCC2)c1
InChIInChI=1S/C27H30N2O5S/c1-18-13-25(35(28)33)7-8-26(18)23-14-20(15-24(30)16-23)17-29(9-11-34-12-10-29)19(2)21-3-5-22(6-4-21)27(31)32/h3-8,13-16,19H,9-12,17,28H2,1-2H3,(H-,30,31,32)/p+1
InChIKeyMXUXXDYEKCTVHP-UHFFFAOYSA-O
XLogP4.16
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide
CID 170764322
4-[3-[[3-(aminomethyl)morpholin-4-yl]methyl]-5-hydroxyphenyl]-3-methylbenzamide
CID 174258423
(3S)-4-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]morpholine-3-carboxamide
CID 170764378
4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 175989872
4-[3-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbenzamide
CID 170764185
4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid
CID 170764319
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid
CID 68559988
4-(1-formamidocyclopropyl)benzoic acid;3-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 170764253
4-[1-(oxan-4-yl)ethyl]benzoic acid
CID 115040159
4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
4-[1-(3,5-dihydroxyphenyl)ethylamino]benzoic acid
CID 107705412

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid?
The IUPAC name of 4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid (CID 170764299) is 4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid is Cc1cc(S(N)=O)ccc1-c1cc(O)cc(C[N+]2(C(C)c3ccc(C(=O)O)cc3)CCOCC2)c1.
What is the InChIKey of 4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid?
The InChIKey is MXUXXDYEKCTVHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N2O5S/c1-18-13-25(35(28)33)7-8-26(18)23-14-20(15-24(30)16-23)17-29(9-11-34-12-10-29)19(2)21-3-5-22(6-4-21)27(31)32/h3-8,13-16,19H,9-12,17,28H2,1-2H3,(H-,30,31,32)/p+1.
What are the key properties of 4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid?
4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid has a molecular weight of 495.62 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[[3-hydroxy-5-(2-methyl-4-sulfinamoylphenyl)phenyl]methyl]morpholin-4-ium-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 170764299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).