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

C16H15BrFNO4S — CID 55312041

IUPAC(3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15BrFNO4S/c1-19(24(21,22)15-7-5-14(18)6-8-15)10-16(20)23-11-12-3-2-4-13(17)9-12/h2-9H,10-11H2,1H3
InChIKeyCHHNQTHILMZGLN-UHFFFAOYSA-N
MW416.27 g/mol
LogP2.95
Rot. Bonds6

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

(3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 55312041) has the molecular formula C16H15BrFNO4S and a molecular weight of 416.27 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID55312041
Molecular FormulaC16H15BrFNO4S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Name(3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15BrFNO4S/c1-19(24(21,22)15-7-5-14(18)6-8-15)10-16(20)23-11-12-3-2-4-13(17)9-12/h2-9H,10-11H2,1H3
InChIKeyCHHNQTHILMZGLN-UHFFFAOYSA-N
XLogP2.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dichlorophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848916
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890869
(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848591
(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 42965831
(2,3-difluorophenyl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 27028903
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370
(3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839574
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 42983127

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 55312041) is (3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCc1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is CHHNQTHILMZGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO4S/c1-19(24(21,22)15-7-5-14(18)6-8-15)10-16(20)23-11-12-3-2-4-13(17)9-12/h2-9H,10-11H2,1H3.
What are the key properties of (3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
(3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 416.27 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 55312041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).