4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid

C15H9Cl2N3O5S — CID 18971386

IUPAC4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid
SMILESN#Cc1cc(Cl)ccc1S(=O)(=O)NC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C15H9Cl2N3O5S/c16-9-2-4-13(8(5-9)7-18)26(24,25)20-15(23)19-12-6-10(17)1-3-11(12)14(21)22/h1-6H,(H,21,22)(H2,19,20,23)
InChIKeyOKFVJDMNSZUTNI-UHFFFAOYSA-N
MW414.23 g/mol
LogP3.07
Rot. Bonds4

About 4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid

4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid (PubChem CID 18971386) has the molecular formula C15H9Cl2N3O5S and a molecular weight of 414.23 g/mol. Its IUPAC name is 4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid
PubChem CID18971386
Molecular FormulaC15H9Cl2N3O5S
Molecular Weight414.23 g/mol
Exact Mass412.96
IUPAC Name4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid
SMILESN#Cc1cc(Cl)ccc1S(=O)(=O)NC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C15H9Cl2N3O5S/c16-9-2-4-13(8(5-9)7-18)26(24,25)20-15(23)19-12-6-10(17)1-3-11(12)14(21)22/h1-6H,(H,21,22)(H2,19,20,23)
InChIKeyOKFVJDMNSZUTNI-UHFFFAOYSA-N
XLogP3.07
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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5-chloro-2-(2-cyanoanilino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid (CID 18971386) is 4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid is N#Cc1cc(Cl)ccc1S(=O)(=O)NC(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid?
The InChIKey is OKFVJDMNSZUTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O5S/c16-9-2-4-13(8(5-9)7-18)26(24,25)20-15(23)19-12-6-10(17)1-3-11(12)14(21)22/h1-6H,(H,21,22)(H2,19,20,23).
What are the key properties of 4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid?
4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid has a molecular weight of 414.23 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-chloro-2-cyanophenyl)sulfonylcarbamoylamino]benzoic acid is sourced from PubChem (CID 18971386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).