4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid

C16H14ClNO6S — CID 2368110

IUPAC4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C16H14ClNO6S/c1-2-24-16(21)10-3-6-12(7-4-10)25(22,23)18-14-9-11(15(19)20)5-8-13(14)17/h3-9,18H,2H2,1H3,(H,19,20)
InChIKeyKNBIHKVMWJXGCZ-UHFFFAOYSA-N
MW383.81 g/mol
LogP3.02
Rot. Bonds6

About 4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid

4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid (PubChem CID 2368110) has the molecular formula C16H14ClNO6S and a molecular weight of 383.81 g/mol. Its IUPAC name is 4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid
PubChem CID2368110
Molecular FormulaC16H14ClNO6S
Molecular Weight383.81 g/mol
Exact Mass383.02
IUPAC Name4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C16H14ClNO6S/c1-2-24-16(21)10-3-6-12(7-4-10)25(22,23)18-14-9-11(15(19)20)5-8-13(14)17/h3-9,18H,2H2,1H3,(H,19,20)
InChIKeyKNBIHKVMWJXGCZ-UHFFFAOYSA-N
XLogP3.02
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid (CID 2368110) is 4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid is CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid?
The InChIKey is KNBIHKVMWJXGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6S/c1-2-24-16(21)10-3-6-12(7-4-10)25(22,23)18-14-9-11(15(19)20)5-8-13(14)17/h3-9,18H,2H2,1H3,(H,19,20).
What are the key properties of 4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid?
4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid has a molecular weight of 383.81 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 2368110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).