(3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate

C16H16FNO5S — CID 7974215

IUPAC(3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCc2cccc(F)c2)ccc1OC
InChIInChI=1S/C16H16FNO5S/c1-18-24(20,21)15-9-12(6-7-14(15)22-2)16(19)23-10-11-4-3-5-13(17)8-11/h3-9,18H,10H2,1-2H3
InChIKeyJEYJABUQRFRQDU-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.10
Rot. Bonds6

About (3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate

(3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 7974215) has the molecular formula C16H16FNO5S and a molecular weight of 353.37 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID7974215
Molecular FormulaC16H16FNO5S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name(3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCc2cccc(F)c2)ccc1OC
InChIInChI=1S/C16H16FNO5S/c1-18-24(20,21)15-9-12(6-7-14(15)22-2)16(19)23-10-11-4-3-5-13(17)8-11/h3-9,18H,10H2,1-2H3
InChIKeyJEYJABUQRFRQDU-UHFFFAOYSA-N
XLogP2.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-difluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 9475074
(2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974692
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 46689931
(3-methoxyphenyl)methyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 16569929
(3-methoxycarbonylphenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700570
2-(2-fluorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974266
(5-fluoro-2-methoxyphenyl)methyl 3-(methylsulfamoyl)benzoate
CID 9320186
(3-methoxyphenyl)methyl 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 16619379
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55992810
5-(hydrazinecarbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 45373547
(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18229658
(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529935

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of (3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate (CID 7974215) is (3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for (3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCc2cccc(F)c2)ccc1OC.
What is the InChIKey of (3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is JEYJABUQRFRQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5S/c1-18-24(20,21)15-9-12(6-7-14(15)22-2)16(19)23-10-11-4-3-5-13(17)8-11/h3-9,18H,10H2,1-2H3.
What are the key properties of (3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate?
(3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 353.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7974215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).