4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid

C20H22Cl2N2O5S — CID 166180095

IUPAC4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O5S/c21-16-12-14(5-7-18(16)24-9-1-2-10-24)23-30(27,28)15-6-8-19(17(22)13-15)29-11-3-4-20(25)26/h5-8,12-13,23H,1-4,9-11H2,(H,25,26)
InChIKeyRKOXEVGBWQFFGV-UHFFFAOYSA-N
MW473.38 g/mol
LogP4.64
Rot. Bonds9

About 4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid

4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid (PubChem CID 166180095) has the molecular formula C20H22Cl2N2O5S and a molecular weight of 473.38 g/mol. Its IUPAC name is 4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid
PubChem CID166180095
Molecular FormulaC20H22Cl2N2O5S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Name4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O5S/c21-16-12-14(5-7-18(16)24-9-1-2-10-24)23-30(27,28)15-6-8-19(17(22)13-15)29-11-3-4-20(25)26/h5-8,12-13,23H,1-4,9-11H2,(H,25,26)
InChIKeyRKOXEVGBWQFFGV-UHFFFAOYSA-N
XLogP4.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
CID 146132875
3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 91645072
methyl 2-[2-chloro-4-[(3,4-dichlorophenyl)sulfamoyl]phenoxy]acetate
CID 2206278
3-chloro-N-(1-ethyl-2-oxo-3H-indol-5-yl)-4-methoxybenzenesulfonamide
CID 41342461
3-chloro-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxybenzenesulfonamide
CID 42448515
4-[5-[(3-chloro-4-methylphenyl)sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 20864322
3-chloro-4-methoxy-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 71790196
4-(2,4-dichlorophenoxy)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 3568718
3-chloro-4-phenacyloxy-N-phenylbenzenesulfonamide
CID 2825046
N-(3-chloro-4-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059198
3-chloro-4-methoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 122298771
3-chloro-4-ethoxy-N-phenylbenzenesulfonamide
CID 110758153

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid (CID 166180095) is 4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid?
The InChIKey is RKOXEVGBWQFFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S/c21-16-12-14(5-7-18(16)24-9-1-2-10-24)23-30(27,28)15-6-8-19(17(22)13-15)29-11-3-4-20(25)26/h5-8,12-13,23H,1-4,9-11H2,(H,25,26).
What are the key properties of 4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid?
4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid has a molecular weight of 473.38 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 166180095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).