2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid

C21H26FNO5S — CID 169311826

IUPAC2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid
SMILESCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C)c(F)c2C(=O)O)cc1
InChIInChI=1S/C21H26FNO5S/c1-3-4-5-6-7-14-28-16-9-11-17(12-10-16)29(26,27)23-18-13-8-15(2)20(22)19(18)21(24)25/h8-13,23H,3-7,14H2,1-2H3,(H,24,25)
InChIKeyINHVFIVXAZHCQO-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.98
Rot. Bonds11

About 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid

2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid (PubChem CID 169311826) has the molecular formula C21H26FNO5S and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid
PubChem CID169311826
Molecular FormulaC21H26FNO5S
Molecular Weight423.51 g/mol
Exact Mass423.15
IUPAC Name2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid
SMILESCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C)c(F)c2C(=O)O)cc1
InChIInChI=1S/C21H26FNO5S/c1-3-4-5-6-7-14-28-16-9-11-17(12-10-16)29(26,27)23-18-13-8-15(2)20(22)19(18)21(24)25/h8-13,23H,3-7,14H2,1-2H3,(H,24,25)
InChIKeyINHVFIVXAZHCQO-UHFFFAOYSA-N
XLogP4.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid?
The IUPAC name of 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid (CID 169311826) is 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid is CCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C)c(F)c2C(=O)O)cc1.
What is the InChIKey of 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid?
The InChIKey is INHVFIVXAZHCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO5S/c1-3-4-5-6-7-14-28-16-9-11-17(12-10-16)29(26,27)23-18-13-8-15(2)20(22)19(18)21(24)25/h8-13,23H,3-7,14H2,1-2H3,(H,24,25).
What are the key properties of 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid?
2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid has a molecular weight of 423.51 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(4-heptoxyphenyl)sulfonylamino]-3-methylbenzoic acid is sourced from PubChem (CID 169311826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).