3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate

C23H22FNO4S — CID 122634590

IUPAC3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2ccc(C(N)=O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FNO4S/c1-16-4-12-21(13-5-16)30(27,28)29-14-2-3-17-6-7-19(23(25)26)15-22(17)18-8-10-20(24)11-9-18/h4-13,15H,2-3,14H2,1H3,(H2,25,26)
InChIKeyNIPHVVBRKSVOIW-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.24
Rot. Bonds8

About 3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate

3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate (PubChem CID 122634590) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate
PubChem CID122634590
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2ccc(C(N)=O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FNO4S/c1-16-4-12-21(13-5-16)30(27,28)29-14-2-3-17-6-7-19(23(25)26)15-22(17)18-8-10-20(24)11-9-18/h4-13,15H,2-3,14H2,1H3,(H2,25,26)
InChIKeyNIPHVVBRKSVOIW-UHFFFAOYSA-N
XLogP4.24
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate
CID 87281370
tert-butyl 5-fluoro-2-[5-(4-methylphenyl)sulfonyloxypentyl]benzoate
CID 166524823
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
4-fluoro-3-(4-fluorophenyl)benzamide
CID 46312266
2-hydroxyethyl 4-fluorobenzenesulfonate
CID 87089418
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
(4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate
CID 87323057
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348

Frequently Asked Questions

What is the IUPAC name of 3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate (CID 122634590) is 3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCc2ccc(C(N)=O)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate?
The InChIKey is NIPHVVBRKSVOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-16-4-12-21(13-5-16)30(27,28)29-14-2-3-17-6-7-19(23(25)26)15-22(17)18-8-10-20(24)11-9-18/h4-13,15H,2-3,14H2,1H3,(H2,25,26).
What are the key properties of 3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate?
3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate has a molecular weight of 427.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamoyl-2-(4-fluorophenyl)phenyl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 122634590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).