3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid

C25H23ClF3NO4S — CID 22276088

IUPAC3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid
SMILESCC(CC(=O)O)c1cc(F)ccc1C(C)CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClF3NO4S/c1-15(11-25(31)32)22-12-18(27)5-9-21(22)16(2)14-30(24-13-19(28)6-10-23(24)29)35(33,34)20-7-3-17(26)4-8-20/h3-10,12-13,15-16H,11,14H2,1-2H3,(H,31,32)
InChIKeyAMGIBNYBYDHXPY-UHFFFAOYSA-N
MW525.98 g/mol
LogP6.33
Rot. Bonds9

About 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid

3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid (PubChem CID 22276088) has the molecular formula C25H23ClF3NO4S and a molecular weight of 525.98 g/mol. Its IUPAC name is 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid.

Molecular Properties

Compound Name3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid
PubChem CID22276088
Molecular FormulaC25H23ClF3NO4S
Molecular Weight525.98 g/mol
Exact Mass525.10
IUPAC Name3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid
SMILESCC(CC(=O)O)c1cc(F)ccc1C(C)CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClF3NO4S/c1-15(11-25(31)32)22-12-18(27)5-9-21(22)16(2)14-30(24-13-19(28)6-10-23(24)29)35(33,34)20-7-3-17(26)4-8-20/h3-10,12-13,15-16H,11,14H2,1-2H3,(H,31,32)
InChIKeyAMGIBNYBYDHXPY-UHFFFAOYSA-N
XLogP6.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.98
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid?
The IUPAC name of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid (CID 22276088) is 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid.
What is the SMILES notation for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid?
The canonical SMILES for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid is CC(CC(=O)O)c1cc(F)ccc1C(C)CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid?
The InChIKey is AMGIBNYBYDHXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO4S/c1-15(11-25(31)32)22-12-18(27)5-9-21(22)16(2)14-30(24-13-19(28)6-10-23(24)29)35(33,34)20-7-3-17(26)4-8-20/h3-10,12-13,15-16H,11,14H2,1-2H3,(H,31,32).
What are the key properties of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid?
3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid has a molecular weight of 525.98 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propan-2-yl]-5-fluorophenyl]butanoic acid is sourced from PubChem (CID 22276088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).