[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

C22H20FNO4S — CID 7924612

IUPAC[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCc3ccccc3F)cc2)c1
InChIInChI=1S/C22H20FNO4S/c1-15-7-8-16(2)21(13-15)29(26,27)28-19-11-9-17(10-12-19)22(25)24-14-18-5-3-4-6-20(18)23/h3-13H,14H2,1-2H3,(H,24,25)
InChIKeyWXSZWIYHSLEGRT-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.14
Rot. Bonds6

About [4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 7924612) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID7924612
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCc3ccccc3F)cc2)c1
InChIInChI=1S/C22H20FNO4S/c1-15-7-8-16(2)21(13-15)29(26,27)28-19-11-9-17(10-12-19)22(25)24-14-18-5-3-4-6-20(18)23/h3-13H,14H2,1-2H3,(H,24,25)
InChIKeyWXSZWIYHSLEGRT-UHFFFAOYSA-N
XLogP4.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 35511674
[4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 26641488
[4-[(6-chloro-3-pyridinyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 60532432
N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 7758239
3-(diethylsulfamoyl)-N-[(2-fluorophenyl)methyl]-4-methylbenzamide
CID 26241292
[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 3524001
4-N-[(2-fluorophenyl)methyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045263
[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 42906139
[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55863507
1-N-butyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109043672
2-fluoro-N-[(2-fluorophenyl)methyl]-5-methylbenzamide
CID 62510380
1-N-[(2-fluorophenyl)methyl]-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109047183

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 7924612) is [4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCc3ccccc3F)cc2)c1.
What is the InChIKey of [4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is WXSZWIYHSLEGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-15-7-8-16(2)21(13-15)29(26,27)28-19-11-9-17(10-12-19)22(25)24-14-18-5-3-4-6-20(18)23/h3-13H,14H2,1-2H3,(H,24,25).
What are the key properties of [4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 413.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 7924612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).