4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid

C23H21ClFNO4S — CID 123657113

IUPAC4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid
SMILESCCC(c1ccc(Cl)cc1)N(Cc1ccc(C(=O)O)c(F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21ClFNO4S/c1-2-22(17-9-11-18(24)12-10-17)26(31(29,30)19-6-4-3-5-7-19)15-16-8-13-20(23(27)28)21(25)14-16/h3-14,22H,2,15H2,1H3,(H,27,28)
InChIKeyAWUOVKLFOWOVSS-UHFFFAOYSA-N
MW461.94 g/mol
LogP5.52
Rot. Bonds8

About 4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid

4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid (PubChem CID 123657113) has the molecular formula C23H21ClFNO4S and a molecular weight of 461.94 g/mol. Its IUPAC name is 4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid
PubChem CID123657113
Molecular FormulaC23H21ClFNO4S
Molecular Weight461.94 g/mol
Exact Mass461.09
IUPAC Name4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid
SMILESCCC(c1ccc(Cl)cc1)N(Cc1ccc(C(=O)O)c(F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21ClFNO4S/c1-2-22(17-9-11-18(24)12-10-17)26(31(29,30)19-6-4-3-5-7-19)15-16-8-13-20(23(27)28)21(25)14-16/h3-14,22H,2,15H2,1H3,(H,27,28)
InChIKeyAWUOVKLFOWOVSS-UHFFFAOYSA-N
XLogP5.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.94
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid (CID 123657113) is 4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid is CCC(c1ccc(Cl)cc1)N(Cc1ccc(C(=O)O)c(F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid?
The InChIKey is AWUOVKLFOWOVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4S/c1-2-22(17-9-11-18(24)12-10-17)26(31(29,30)19-6-4-3-5-7-19)15-16-8-13-20(23(27)28)21(25)14-16/h3-14,22H,2,15H2,1H3,(H,27,28).
What are the key properties of 4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid?
4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid has a molecular weight of 461.94 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 123657113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).