methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate

C15H13BrFNO4S — CID 50890869

IUPACmethyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H13BrFNO4S/c1-22-15(19)10-18(13-4-2-3-11(16)9-13)23(20,21)14-7-5-12(17)6-8-14/h2-9H,10H2,1H3
InChIKeyDONRWKDFSXFXHP-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.96
Rot. Bonds5

About methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate

methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate (PubChem CID 50890869) has the molecular formula C15H13BrFNO4S and a molecular weight of 402.24 g/mol. Its IUPAC name is methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
PubChem CID50890869
Molecular FormulaC15H13BrFNO4S
Molecular Weight402.24 g/mol
Exact Mass400.97
IUPAC Namemethyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H13BrFNO4S/c1-22-15(19)10-18(13-4-2-3-11(16)9-13)23(20,21)14-7-5-12(17)6-8-14/h2-9H,10H2,1H3
InChIKeyDONRWKDFSXFXHP-UHFFFAOYSA-N
XLogP2.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 100502316
methyl 2-(3,5-dichloro-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50892994
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100504078
N-(3-bromophenyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide
CID 46021891
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125
methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890942
propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 50890983
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891577
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2,4-difluorophenyl)acetamide
CID 126030529
methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 100503773
2-(3-bromo-N-(4-bromophenyl)sulfonylanilino)acetyl chloride
CID 50890911
2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 7308169

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate?
The IUPAC name of methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate (CID 50890869) is methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate?
The canonical SMILES for methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate is COC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate?
The InChIKey is DONRWKDFSXFXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO4S/c1-22-15(19)10-18(13-4-2-3-11(16)9-13)23(20,21)14-7-5-12(17)6-8-14/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate?
methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate has a molecular weight of 402.24 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 50890869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).