5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid

C27H23FN2O7S2 — CID 59566201

IUPAC5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H23FN2O7S2/c1-17-3-9-21(10-4-17)38(33,34)29-24-14-8-20(16-23(24)27(31)32)37-26-15-19(28)7-13-25(26)30-39(35,36)22-11-5-18(2)6-12-22/h3-16,29-30H,1-2H3,(H,31,32)
InChIKeyDJOBHHZLCROFHI-UHFFFAOYSA-N
MW570.62 g/mol
LogP5.53
Rot. Bonds9

About 5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid

5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 59566201) has the molecular formula C27H23FN2O7S2 and a molecular weight of 570.62 g/mol. Its IUPAC name is 5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID59566201
Molecular FormulaC27H23FN2O7S2
Molecular Weight570.62 g/mol
Exact Mass570.09
IUPAC Name5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H23FN2O7S2/c1-17-3-9-21(10-4-17)38(33,34)29-24-14-8-20(16-23(24)27(31)32)37-26-15-19(28)7-13-25(26)30-39(35,36)22-11-5-18(2)6-12-22/h3-16,29-30H,1-2H3,(H,31,32)
InChIKeyDJOBHHZLCROFHI-UHFFFAOYSA-N
XLogP5.53
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566184
2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid
CID 59566191
5-fluoro-2-[[4-(3-methylphenyl)phenyl]sulfonylamino]benzoic acid
CID 171346728
N-[4-fluoro-2-(2-hydroxyacetyl)phenyl]-4-methylbenzenesulfonamide
CID 153295632
2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114828
2-[4-[(4-fluoro-2-methylphenyl)sulfamoyl]phenoxy]acetic acid
CID 56812215
N-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169373451
methyl 2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-phenylphenoxy]benzoate
CID 59566214
4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 169373254
methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566200
methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566236
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 59566201) is 5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is DJOBHHZLCROFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O7S2/c1-17-3-9-21(10-4-17)38(33,34)29-24-14-8-20(16-23(24)27(31)32)37-26-15-19(28)7-13-25(26)30-39(35,36)22-11-5-18(2)6-12-22/h3-16,29-30H,1-2H3,(H,31,32).
What are the key properties of 5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?
5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 570.62 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 59566201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).