[4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate

C28H23NO6S — CID 11123962

IUPAC[4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)c1
InChIInChI=1S/C28H23NO6S/c1-29-27(30)21-8-5-9-22(18-21)28(31)35-24-12-16-26(17-13-24)36(32,33)25-14-10-23(11-15-25)34-19-20-6-3-2-4-7-20/h2-18H,19H2,1H3,(H,29,30)
InChIKeyFAZGUZMSYPPQIV-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.68
Rot. Bonds8

About [4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate

[4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate (PubChem CID 11123962) has the molecular formula C28H23NO6S and a molecular weight of 501.56 g/mol. Its IUPAC name is [4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate.

Molecular Properties

Compound Name[4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate
PubChem CID11123962
Molecular FormulaC28H23NO6S
Molecular Weight501.56 g/mol
Exact Mass501.12
IUPAC Name[4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)c1
InChIInChI=1S/C28H23NO6S/c1-29-27(30)21-8-5-9-22(18-21)28(31)35-24-12-16-26(17-13-24)36(32,33)25-14-10-23(11-15-25)34-19-20-6-3-2-4-7-20/h2-18H,19H2,1H3,(H,29,30)
InChIKeyFAZGUZMSYPPQIV-UHFFFAOYSA-N
XLogP4.68
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-phenylmethoxybenzamide
CID 2996745
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
(4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 71902045
(4-phenylmethoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634080
phenyl 3-[(4-propylphenoxy)methyl]benzoate
CID 10736361
(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate
CID 142737532
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
CID 22360149
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
N-methyl-5-phenylmethoxypyridine-3-carboxamide
CID 123214761
1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 139826974
2-(4-phenylmethoxyphenyl)sulfonylphenol
CID 14178379

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate?
The IUPAC name of [4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate (CID 11123962) is [4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate.
What is the SMILES notation for [4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate?
The canonical SMILES for [4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate is CNC(=O)c1cccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)c1.
What is the InChIKey of [4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate?
The InChIKey is FAZGUZMSYPPQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO6S/c1-29-27(30)21-8-5-9-22(18-21)28(31)35-24-12-16-26(17-13-24)36(32,33)25-14-10-23(11-15-25)34-19-20-6-3-2-4-7-20/h2-18H,19H2,1H3,(H,29,30).
What are the key properties of [4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate?
[4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate has a molecular weight of 501.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate is sourced from PubChem (CID 11123962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).