2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid

C13H18FNO5S — CID 79262278

IUPAC2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)C(C)(C)C)cc1F
InChIInChI=1S/C13H18FNO5S/c1-13(2,3)15(8-12(16)17)21(18,19)9-5-6-11(20-4)10(14)7-9/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyUXRDZPZVZWVZHY-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.71
Rot. Bonds5

About 2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid

2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid (PubChem CID 79262278) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid
PubChem CID79262278
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)C(C)(C)C)cc1F
InChIInChI=1S/C13H18FNO5S/c1-13(2,3)15(8-12(16)17)21(18,19)9-5-6-11(20-4)10(14)7-9/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyUXRDZPZVZWVZHY-UHFFFAOYSA-N
XLogP1.71
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[tert-butyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetic acid
CID 79262493
2-[(3-fluoro-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62032432
2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100541360
2-(2-fluoro-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100543852
2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100542408
2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methoxy-5-methylanilino)acetic acid
CID 100544131
tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3690231
methyl 2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100541348
2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid
CID 100544359
2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid
CID 82049845
2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid
CID 79268453
3-fluoro-N-(2-hydroxyethyl)-4-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43574658

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid (CID 79262278) is 2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)C(C)(C)C)cc1F.
What is the InChIKey of 2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid?
The InChIKey is UXRDZPZVZWVZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-13(2,3)15(8-12(16)17)21(18,19)9-5-6-11(20-4)10(14)7-9/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid?
2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid has a molecular weight of 319.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 79262278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).