methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate

C16H16FNO4S — CID 22633899

IUPACmethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-11-5-4-6-14(16(19)22-3)15(11)18(2)23(20,21)13-9-7-12(17)8-10-13/h4-10H,1-3H3
InChIKeyNBRHRNMDHQGVNV-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.75
Rot. Bonds4

About methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate

methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate (PubChem CID 22633899) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate
PubChem CID22633899
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Namemethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-11-5-4-6-14(16(19)22-3)15(11)18(2)23(20,21)13-9-7-12(17)8-10-13/h4-10H,1-3H3
InChIKeyNBRHRNMDHQGVNV-UHFFFAOYSA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-fluorophenyl)sulfonylamino]-3-methylbenzoate
CID 22633909
methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate
CID 101078520
N-(2,6-difluorophenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 47359938
methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate
CID 78830692
2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid
CID 69306956
methyl 3-[[2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoyl]amino]-2-methylbenzoate
CID 30804474
methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate
CID 100504404
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylbenzenesulfonamide
CID 2947972
methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
CID 78830595
4-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide
CID 51096183
methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
CID 17391310

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate (CID 22633899) is methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate is COC(=O)c1cccc(C)c1N(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate?
The InChIKey is NBRHRNMDHQGVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-11-5-4-6-14(16(19)22-3)15(11)18(2)23(20,21)13-9-7-12(17)8-10-13/h4-10H,1-3H3.
What are the key properties of methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate?
methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate has a molecular weight of 337.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate is sourced from PubChem (CID 22633899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).