methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate

C17H18FNO4S — CID 99606757

IUPACmethyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N(C)Cc2cccc(F)c2)c1
InChIInChI=1S/C17H18FNO4S/c1-12-7-8-14(17(20)23-3)10-16(12)24(21,22)19(2)11-13-5-4-6-15(18)9-13/h4-10H,11H2,1-3H3
InChIKeyBWSSGZHOJLUQPJ-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.74
Rot. Bonds5

About methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate

methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate (PubChem CID 99606757) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate
PubChem CID99606757
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Namemethyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N(C)Cc2cccc(F)c2)c1
InChIInChI=1S/C17H18FNO4S/c1-12-7-8-14(17(20)23-3)10-16(12)24(21,22)19(2)11-13-5-4-6-15(18)9-13/h4-10H,11H2,1-3H3
InChIKeyBWSSGZHOJLUQPJ-UHFFFAOYSA-N
XLogP2.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
methyl 3-[(1-hydroxy-2-methylpropan-2-yl)-methylsulfamoyl]-4-methylbenzoate
CID 115902782
dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate
CID 55352617
dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55905259
methyl 3-fluorobenzoate
CID 521184
methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104465
methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride
CID 119967573
methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate
CID 35306104
(3-fluorophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722291
N-[(3-fluorophenyl)methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
CID 46022927
(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529935
N-[(3-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534239

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate (CID 99606757) is methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)N(C)Cc2cccc(F)c2)c1.
What is the InChIKey of methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate?
The InChIKey is BWSSGZHOJLUQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-12-7-8-14(17(20)23-3)10-16(12)24(21,22)19(2)11-13-5-4-6-15(18)9-13/h4-10H,11H2,1-3H3.
What are the key properties of methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate?
methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate has a molecular weight of 351.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 99606757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).