2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid

C50H32F2N2O8S2 — CID 154941056

IUPAC2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2cc(F)ccc2NS(=O)(=O)c2cccc3ccccc23)cc1.O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3ccccc23)cc1F
InChIInChI=1S/2C25H16FNO4S/c26-22-16-17(13-15-21(22)25(28)29)12-14-19-7-2-4-10-23(19)27-32(30,31)24-11-5-8-18-6-1-3-9-20(18)24;26-21-14-15-23(20(16-21)13-10-17-8-11-19(12-9-17)25(28)29)27-32(30,31)24-7-3-5-18-4-1-2-6-22(18)24/h1-11,13,15-16,27H,(H,28,29);1-9,11-12,14-16,27H,(H,28,29)
InChIKeyQQASYFWEMMEHDL-UHFFFAOYSA-N
MW890.94 g/mol
LogP9.76
Rot. Bonds8

About 2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid

2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid (PubChem CID 154941056) has the molecular formula C50H32F2N2O8S2 and a molecular weight of 890.94 g/mol. Its IUPAC name is 2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid
PubChem CID154941056
Molecular FormulaC50H32F2N2O8S2
Molecular Weight890.94 g/mol
Exact Mass890.16
IUPAC Name2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2cc(F)ccc2NS(=O)(=O)c2cccc3ccccc23)cc1.O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3ccccc23)cc1F
InChIInChI=1S/2C25H16FNO4S/c26-22-16-17(13-15-21(22)25(28)29)12-14-19-7-2-4-10-23(19)27-32(30,31)24-11-5-8-18-6-1-3-9-20(18)24;26-21-14-15-23(20(16-21)13-10-17-8-11-19(12-9-17)25(28)29)27-32(30,31)24-7-3-5-18-4-1-2-6-22(18)24/h1-11,13,15-16,27H,(H,28,29);1-9,11-12,14-16,27H,(H,28,29)
InChIKeyQQASYFWEMMEHDL-UHFFFAOYSA-N
XLogP9.76
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.94
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate
CID 154940963
4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150025753
4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150613535
5-bromo-2-(naphthalen-1-ylsulfonylamino)benzoic acid
CID 68865312
[4-[2-[2-[(4-methoxynaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate;4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 154940967
4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid
CID 166891932
2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691994
4-[2-[2-[(2,4-difluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid;4-[2-[2-[(2-fluorophenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 158940968
N-(2-cyano-4-fluorophenyl)-2-fluorobenzenesulfonamide
CID 82015576
4-[(naphthalen-1-ylsulfonylamino)methyl]benzoic acid
CID 67120728
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid
CID 151872225

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid (CID 154941056) is 2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2cc(F)ccc2NS(=O)(=O)c2cccc3ccccc23)cc1.O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3ccccc23)cc1F.
What is the InChIKey of 2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid?
The InChIKey is QQASYFWEMMEHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H16FNO4S/c26-22-16-17(13-15-21(22)25(28)29)12-14-19-7-2-4-10-23(19)27-32(30,31)24-11-5-8-18-6-1-3-9-20(18)24;26-21-14-15-23(20(16-21)13-10-17-8-11-19(12-9-17)25(28)29)27-32(30,31)24-7-3-5-18-4-1-2-6-22(18)24/h1-11,13,15-16,27H,(H,28,29);1-9,11-12,14-16,27H,(H,28,29).
What are the key properties of 2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid?
2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid has a molecular weight of 890.94 g/mol, XLogP of 9.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 154941056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).