2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid

C15H13BrFNO5S — CID 100542408

IUPAC2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C15H13BrFNO5S/c1-23-14-7-6-12(8-13(14)17)24(21,22)18(9-15(19)20)11-4-2-10(16)3-5-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyFVMCWSFBIXGQLC-UHFFFAOYSA-N
MW418.24 g/mol
LogP2.88
Rot. Bonds6

About 2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid

2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid (PubChem CID 100542408) has the molecular formula C15H13BrFNO5S and a molecular weight of 418.24 g/mol. Its IUPAC name is 2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
PubChem CID100542408
Molecular FormulaC15H13BrFNO5S
Molecular Weight418.24 g/mol
Exact Mass416.97
IUPAC Name2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C15H13BrFNO5S/c1-23-14-7-6-12(8-13(14)17)24(21,22)18(9-15(19)20)11-4-2-10(16)3-5-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyFVMCWSFBIXGQLC-UHFFFAOYSA-N
XLogP2.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100541360
methyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100541348
2-(2-fluoro-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100543852
2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methoxy-5-methylanilino)acetic acid
CID 100544131
2-(3-chloro-N-(3-chloro-4-methoxyphenyl)sulfonyl-4-fluoroanilino)acetic acid
CID 100513350
2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid
CID 79262278
2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid
CID 100544359
2-[(3-fluoro-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62032432
ethyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-3,4-dimethylanilino)acetate
CID 100541877
ethyl 2-(3,5-dichloro-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100543464
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 838667
2-[N-(benzenesulfonyl)-4-bromoanilino]acetate
CID 7329873

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid (CID 100542408) is 2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Br)cc2)cc1F.
What is the InChIKey of 2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid?
The InChIKey is FVMCWSFBIXGQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO5S/c1-23-14-7-6-12(8-13(14)17)24(21,22)18(9-15(19)20)11-4-2-10(16)3-5-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid?
2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid has a molecular weight of 418.24 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 100542408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).