2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate

C20H13ClNO5S- — CID 2252777

IUPAC2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)[O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H14ClNO5S/c21-14-7-11-16(12-8-14)28(26,27)15-9-5-13(6-10-15)19(23)22-18-4-2-1-3-17(18)20(24)25/h1-12H,(H,22,23)(H,24,25)/p-1
InChIKeyXSYVLYCQZMFYRE-UHFFFAOYSA-M
MW414.85 g/mol
LogP2.79
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate

2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate (PubChem CID 2252777) has the molecular formula C20H13ClNO5S- and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate
PubChem CID2252777
Molecular FormulaC20H13ClNO5S-
Molecular Weight414.85 g/mol
Exact Mass414.02
IUPAC Name2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate
SMILESO=C(Nc1ccccc1C(=O)[O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H14ClNO5S/c21-14-7-11-16(12-8-14)28(26,27)15-9-5-13(6-10-15)19(23)22-18-4-2-1-3-17(18)20(24)25/h1-12H,(H,22,23)(H,24,25)/p-1
InChIKeyXSYVLYCQZMFYRE-UHFFFAOYSA-M
XLogP2.79
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate?
The IUPAC name of 2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate (CID 2252777) is 2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate?
The canonical SMILES for 2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate is O=C(Nc1ccccc1C(=O)[O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate?
The InChIKey is XSYVLYCQZMFYRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14ClNO5S/c21-14-7-11-16(12-8-14)28(26,27)15-9-5-13(6-10-15)19(23)22-18-4-2-1-3-17(18)20(24)25/h1-12H,(H,22,23)(H,24,25)/p-1.
What are the key properties of 2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate?
2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate has a molecular weight of 414.85 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]benzoate is sourced from PubChem (CID 2252777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).