2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid

C21H19BrN2O7S2 — CID 5243585

IUPAC2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C21H19BrN2O7S2/c1-2-31-19-11-10-14(22)12-20(19)33(29,30)23-15-6-5-7-16(13-15)32(27,28)24-18-9-4-3-8-17(18)21(25)26/h3-13,23-24H,2H2,1H3,(H,25,26)
InChIKeyCKQZZJODUGVELP-UHFFFAOYSA-N
MW555.43 g/mol
LogP4.15
Rot. Bonds9

About 2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid

2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid (PubChem CID 5243585) has the molecular formula C21H19BrN2O7S2 and a molecular weight of 555.43 g/mol. Its IUPAC name is 2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid
PubChem CID5243585
Molecular FormulaC21H19BrN2O7S2
Molecular Weight555.43 g/mol
Exact Mass553.98
IUPAC Name2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C21H19BrN2O7S2/c1-2-31-19-11-10-14(22)12-20(19)33(29,30)23-15-6-5-7-16(13-15)32(27,28)24-18-9-4-3-8-17(18)21(25)26/h3-13,23-24H,2H2,1H3,(H,25,26)
InChIKeyCKQZZJODUGVELP-UHFFFAOYSA-N
XLogP4.15
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid (CID 5243585) is 2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid is CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid?
The InChIKey is CKQZZJODUGVELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O7S2/c1-2-31-19-11-10-14(22)12-20(19)33(29,30)23-15-6-5-7-16(13-15)32(27,28)24-18-9-4-3-8-17(18)21(25)26/h3-13,23-24H,2H2,1H3,(H,25,26).
What are the key properties of 2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid?
2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid has a molecular weight of 555.43 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 5243585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).