2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid

C21H23ClFNO4S — CID 18999626

IUPAC2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3F)CCCC2)cc1
InChIInChI=1S/C21H23ClFNO4S/c22-17-7-8-19(18(23)12-17)29(27,28)24-14-21(9-1-2-10-21)13-16-5-3-15(4-6-16)11-20(25)26/h3-8,12,24H,1-2,9-11,13-14H2,(H,25,26)
InChIKeyXLVOBRJTFOJHEK-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.19
Rot. Bonds8

About 2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid

2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid (PubChem CID 18999626) has the molecular formula C21H23ClFNO4S and a molecular weight of 439.94 g/mol. Its IUPAC name is 2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid
PubChem CID18999626
Molecular FormulaC21H23ClFNO4S
Molecular Weight439.94 g/mol
Exact Mass439.10
IUPAC Name2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3F)CCCC2)cc1
InChIInChI=1S/C21H23ClFNO4S/c22-17-7-8-19(18(23)12-17)29(27,28)24-14-21(9-1-2-10-21)13-16-5-3-15(4-6-16)11-20(25)26/h3-8,12,24H,1-2,9-11,13-14H2,(H,25,26)
InChIKeyXLVOBRJTFOJHEK-UHFFFAOYSA-N
XLogP4.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Daltroban
CID 54343
Z 335
CID 23669776
3-[2-[(4-Chlorophenyl)sulphonylamino]ethyl]-5-[(4-fluorophenyl)methyl]benzenepropanoic acid
CID 9891134
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[1-(4-fluorophenyl)ethyl]phenyl]propanoic acid
CID 19962396
3-[3-Benzyl-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 44305299
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[(3-fluorophenyl)methyl]phenyl]propanoic acid
CID 44305385
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 10546960
1-[(4-Chlorophenyl)sulfonyl]-4-phenyl-4-piperidinecarboxylic acid
CID 1242607
sodium 2-[2-[4-[(4-chlorophenyl)sulfonylamino]butyl]-2,3-dihydro-1H-inden-5-yl]acetate
CID 44353185
sodium 2-[2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1H-inden-5-yl]acetate
CID 44353292
sodium 2-[2-[3-[(4-chlorophenyl)sulfonylamino]propyl]-2,3-dihydro-1H-inden-5-yl]acetate
CID 44353301
[2-[(4-Chlorophenyl)sulfonylaminomethyl)indan-5-yl]acetic acid
CID 219052

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid (CID 18999626) is 2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3F)CCCC2)cc1.
What is the InChIKey of 2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid?
The InChIKey is XLVOBRJTFOJHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO4S/c22-17-7-8-19(18(23)12-17)29(27,28)24-14-21(9-1-2-10-21)13-16-5-3-15(4-6-16)11-20(25)26/h3-8,12,24H,1-2,9-11,13-14H2,(H,25,26).
What are the key properties of 2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid?
2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid has a molecular weight of 439.94 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid is sourced from PubChem (CID 18999626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).