2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid

C20H17ClN2O5S — CID 45486034

IUPAC2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
SMILESNc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17ClN2O5S/c21-14-4-7-17(8-5-14)29(26,27)23-18-12-15(22)6-9-19(18)28-16-3-1-2-13(10-16)11-20(24)25/h1-10,12,23H,11,22H2,(H,24,25)
InChIKeyKJAGTNQZIYPSQP-UHFFFAOYSA-N
MW432.89 g/mol
LogP4.14
Rot. Bonds7

About 2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid

2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid (PubChem CID 45486034) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is 2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
PubChem CID45486034
Molecular FormulaC20H17ClN2O5S
Molecular Weight432.89 g/mol
Exact Mass432.05
IUPAC Name2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
SMILESNc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17ClN2O5S/c21-14-4-7-17(8-5-14)29(26,27)23-18-12-15(22)6-9-19(18)28-16-3-1-2-13(10-16)11-20(24)25/h1-10,12,23H,11,22H2,(H,24,25)
InChIKeyKJAGTNQZIYPSQP-UHFFFAOYSA-N
XLogP4.14
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 59644637
N-[4-[(5-chloro-2-phenoxyphenyl)sulfamoyl]phenyl]acetamide
CID 2205494
methyl 2-[4-[(5-chloro-2-phenoxyphenyl)sulfamoyl]phenoxy]acetate
CID 126252916
3-[(5-chloro-2-phenoxyphenyl)sulfamoyl]benzoic acid
CID 45464935
N-[5-chloro-2-(4-chlorophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370059
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
CID 59644634
2-[4-[(3-chlorophenyl)sulfamoyl]phenyl]acetic acid
CID 43440440
2-[3-[(4-chlorophenyl)sulfonylamino]phenoxy]acetic acid
CID 17341772
2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 59644700
N-(4-benzylsulfanyl-2-chlorophenyl)-4-chlorobenzenesulfonamide
CID 134124676
3-bromo-N-(5-chloro-2-phenoxyphenyl)-4-methoxybenzenesulfonamide
CID 21372759

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid (CID 45486034) is 2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid is Nc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The InChIKey is KJAGTNQZIYPSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c21-14-4-7-17(8-5-14)29(26,27)23-18-12-15(22)6-9-19(18)28-16-3-1-2-13(10-16)11-20(24)25/h1-10,12,23H,11,22H2,(H,24,25).
What are the key properties of 2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid has a molecular weight of 432.89 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 45486034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).