2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid

C22H22FNO5S — CID 155532366

IUPAC2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid
SMILESCCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIInChI=1S/C22H22FNO5S/c1-2-3-6-13-29-20-11-12-21(17-8-5-4-7-16(17)20)30(27,28)24-15-9-10-19(23)18(14-15)22(25)26/h4-5,7-12,14,24H,2-3,6,13H2,1H3,(H,25,26)
InChIKeyUNBNHHUEAAIBDO-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.05
Rot. Bonds9

About 2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid

2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid (PubChem CID 155532366) has the molecular formula C22H22FNO5S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid
PubChem CID155532366
Molecular FormulaC22H22FNO5S
Molecular Weight431.49 g/mol
Exact Mass431.12
IUPAC Name2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid
SMILESCCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIInChI=1S/C22H22FNO5S/c1-2-3-6-13-29-20-11-12-21(17-8-5-4-7-16(17)20)30(27,28)24-15-9-10-19(23)18(14-15)22(25)26/h4-5,7-12,14,24H,2-3,6,13H2,1H3,(H,25,26)
InChIKeyUNBNHHUEAAIBDO-UHFFFAOYSA-N
XLogP5.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.05
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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Related Compounds

5-[(4-ethoxynaphthalen-1-yl)sulfonylamino]-2-fluorobenzoic acid
CID 155532593
2-fluoro-5-[(4-phenylnaphthalen-1-yl)sulfonylamino]benzoic acid
CID 164623522
N-methyl-4-pentoxynaphthalene-1-sulfonamide
CID 50876527
N-(2-aminoethyl)-4-pentoxynaphthalene-1-sulfonamide
CID 164548551
1-bromo-4-pentoxynaphthalene-2-carboxylic acid
CID 19363375
4-dodecoxynaphthalene-1-sulfonamide
CID 54239481
N-(2,5-difluorophenyl)-4-ethoxynaphthalene-1-sulfonamide
CID 60579353
N-[3-[(4-ethoxynaphthalen-1-yl)sulfonylamino]phenyl]-2-hydroxyacetamide
CID 56573661
2-[4-[(4-ethoxynaphthalen-1-yl)sulfonylamino]phenyl]acetate
CID 5046040
2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid
CID 16645134
1-[4-(4-pentoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanone
CID 16645251
4-pentoxy-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
CID 16644990

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid (CID 155532366) is 2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid is CCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12.
What is the InChIKey of 2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid?
The InChIKey is UNBNHHUEAAIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5S/c1-2-3-6-13-29-20-11-12-21(17-8-5-4-7-16(17)20)30(27,28)24-15-9-10-19(23)18(14-15)22(25)26/h4-5,7-12,14,24H,2-3,6,13H2,1H3,(H,25,26).
What are the key properties of 2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid?
2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid has a molecular weight of 431.49 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 155532366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).