2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid

C22H19ClN2O7S — CID 10206691

IUPAC2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H19ClN2O7S/c1-32-19-9-2-13(11-21(27)28)10-20(19)33(30,31)25-18-8-3-14(23)12-17(18)22(29)24-15-4-6-16(26)7-5-15/h2-10,12,25-26H,11H2,1H3,(H,24,29)(H,27,28)
InChIKeyHWAHTWSCEPRMOR-UHFFFAOYSA-N
MW490.92 g/mol
LogP3.73
Rot. Bonds8

About 2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid

2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid (PubChem CID 10206691) has the molecular formula C22H19ClN2O7S and a molecular weight of 490.92 g/mol. Its IUPAC name is 2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid
PubChem CID10206691
Molecular FormulaC22H19ClN2O7S
Molecular Weight490.92 g/mol
Exact Mass490.06
IUPAC Name2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H19ClN2O7S/c1-32-19-9-2-13(11-21(27)28)10-20(19)33(30,31)25-18-8-3-14(23)12-17(18)22(29)24-15-4-6-16(26)7-5-15/h2-10,12,25-26H,11H2,1H3,(H,24,29)(H,27,28)
InChIKeyHWAHTWSCEPRMOR-UHFFFAOYSA-N
XLogP3.73
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid (CID 10206691) is 2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(O)cc1.
What is the InChIKey of 2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid?
The InChIKey is HWAHTWSCEPRMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O7S/c1-32-19-9-2-13(11-21(27)28)10-20(19)33(30,31)25-18-8-3-14(23)12-17(18)22(29)24-15-4-6-16(26)7-5-15/h2-10,12,25-26H,11H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid?
2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid has a molecular weight of 490.92 g/mol, XLogP of 3.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-chloro-2-[(4-hydroxyphenyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 10206691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).