2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C23H21ClFNO4S — CID 71550896

IUPAC2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESC=C(CCNS(=O)(=O)c1ccccc1Cl)c1c(C)c(CC(=O)O)cc2ccc(F)cc12
InChIInChI=1S/C23H21ClFNO4S/c1-14(9-10-26-31(29,30)21-6-4-3-5-20(21)24)23-15(2)17(12-22(27)28)11-16-7-8-18(25)13-19(16)23/h3-8,11,13,26H,1,9-10,12H2,2H3,(H,27,28)
InChIKeyFIHGYHCFLYUHJR-UHFFFAOYSA-N
MW461.94 g/mol
LogP4.95
Rot. Bonds8

About 2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71550896) has the molecular formula C23H21ClFNO4S and a molecular weight of 461.94 g/mol. Its IUPAC name is 2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71550896
Molecular FormulaC23H21ClFNO4S
Molecular Weight461.94 g/mol
Exact Mass461.09
IUPAC Name2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESC=C(CCNS(=O)(=O)c1ccccc1Cl)c1c(C)c(CC(=O)O)cc2ccc(F)cc12
InChIInChI=1S/C23H21ClFNO4S/c1-14(9-10-26-31(29,30)21-6-4-3-5-20(21)24)23-15(2)17(12-22(27)28)11-16-7-8-18(25)13-19(16)23/h3-8,11,13,26H,1,9-10,12H2,2H3,(H,27,28)
InChIKeyFIHGYHCFLYUHJR-UHFFFAOYSA-N
XLogP4.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Terutroban
CID 9938840
3-[2-[(4-Chlorophenyl)sulphonylamino]ethyl]-5-[(4-fluorophenyl)methyl]benzenepropanoic acid
CID 9891134
3-[6-[(4-Chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 15291968
3-[6-[(4-Chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 19003226
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid
CID 19962396
3-[6-[(4-Chlorophenyl)sulfonylamino]-2-propyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44278444
3-[6-[(4-Chlorophenyl)sulfonylamino]-2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44278453
3-[2-Benzyl-6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44266196
3-[6-[(4-Chlorophenyl)sulfonylamino]-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44277781
3-[6-[(4-Chlorophenyl)sulfonylamino]-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44278058
3-[3-Benzyl-6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44278066
3-[6-[(4-Chlorophenyl)sulfonylamino]-2-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44278443

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 71550896) is 2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is C=C(CCNS(=O)(=O)c1ccccc1Cl)c1c(C)c(CC(=O)O)cc2ccc(F)cc12.
What is the InChIKey of 2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is FIHGYHCFLYUHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4S/c1-14(9-10-26-31(29,30)21-6-4-3-5-20(21)24)23-15(2)17(12-22(27)28)11-16-7-8-18(25)13-19(16)23/h3-8,11,13,26H,1,9-10,12H2,2H3,(H,27,28).
What are the key properties of 2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 461.94 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-chlorophenyl)sulfonylamino]but-1-en-2-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71550896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).