2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid

C20H12Cl2N2O5S — CID 90891021

IUPAC2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(c2ccccc2)c2nc3cc(Cl)ccc3o2)ccc1Cl
InChIInChI=1S/C20H12Cl2N2O5S/c21-12-6-9-18-17(10-12)23-20(29-18)24(13-4-2-1-3-5-13)30(27,28)14-7-8-16(22)15(11-14)19(25)26/h1-11H,(H,25,26)
InChIKeyCGAPXZQCGVOHLQ-UHFFFAOYSA-N
MW463.30 g/mol
LogP5.36
Rot. Bonds5

About 2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid

2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid (PubChem CID 90891021) has the molecular formula C20H12Cl2N2O5S and a molecular weight of 463.30 g/mol. Its IUPAC name is 2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid
PubChem CID90891021
Molecular FormulaC20H12Cl2N2O5S
Molecular Weight463.30 g/mol
Exact Mass461.98
IUPAC Name2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(c2ccccc2)c2nc3cc(Cl)ccc3o2)ccc1Cl
InChIInChI=1S/C20H12Cl2N2O5S/c21-12-6-9-18-17(10-12)23-20(29-18)24(13-4-2-1-3-5-13)30(27,28)14-7-8-16(22)15(11-14)19(25)26/h1-11H,(H,25,26)
InChIKeyCGAPXZQCGVOHLQ-UHFFFAOYSA-N
XLogP5.36
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.30
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid (CID 90891021) is 2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)N(c2ccccc2)c2nc3cc(Cl)ccc3o2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid?
The InChIKey is CGAPXZQCGVOHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O5S/c21-12-6-9-18-17(10-12)23-20(29-18)24(13-4-2-1-3-5-13)30(27,28)14-7-8-16(22)15(11-14)19(25)26/h1-11H,(H,25,26).
What are the key properties of 2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid?
2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid has a molecular weight of 463.30 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(5-chloro-1,3-benzoxazol-2-yl)-phenylsulfamoyl]benzoic acid is sourced from PubChem (CID 90891021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).