5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid

C21H24ClNO6S — CID 139604868

IUPAC5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid
SMILESO=C(O)CCCCOc1ccc2c(c1)CCOC2CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO6S/c22-16-4-7-18(8-5-16)30(26,27)23-14-20-19-9-6-17(13-15(19)10-12-29-20)28-11-2-1-3-21(24)25/h4-9,13,20,23H,1-3,10-12,14H2,(H,24,25)
InChIKeyAGMKWVGLVAIVNF-UHFFFAOYSA-N
MW453.94 g/mol
LogP3.57
Rot. Bonds10

About 5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid

5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid (PubChem CID 139604868) has the molecular formula C21H24ClNO6S and a molecular weight of 453.94 g/mol. Its IUPAC name is 5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid.

Molecular Properties

Compound Name5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid
PubChem CID139604868
Molecular FormulaC21H24ClNO6S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Name5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid
SMILESO=C(O)CCCCOc1ccc2c(c1)CCOC2CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO6S/c22-16-4-7-18(8-5-16)30(26,27)23-14-20-19-9-6-17(13-15(19)10-12-29-20)28-11-2-1-3-21(24)25/h4-9,13,20,23H,1-3,10-12,14H2,(H,24,25)
InChIKeyAGMKWVGLVAIVNF-UHFFFAOYSA-N
XLogP3.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid?
The IUPAC name of 5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid (CID 139604868) is 5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid.
What is the SMILES notation for 5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid?
The canonical SMILES for 5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid is O=C(O)CCCCOc1ccc2c(c1)CCOC2CNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid?
The InChIKey is AGMKWVGLVAIVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO6S/c22-16-4-7-18(8-5-16)30(26,27)23-14-20-19-9-6-17(13-15(19)10-12-29-20)28-11-2-1-3-21(24)25/h4-9,13,20,23H,1-3,10-12,14H2,(H,24,25).
What are the key properties of 5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid?
5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid has a molecular weight of 453.94 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]pentanoic acid is sourced from PubChem (CID 139604868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).