4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid

C13H13N3O6S2 — CID 71451561

IUPAC4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid
SMILESNS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C13H13N3O6S2/c14-24(21,22)16-11-5-7-12(8-6-11)23(19,20)15-10-3-1-9(2-4-10)13(17)18/h1-8,15-16H,(H,17,18)(H2,14,21,22)
InChIKeyMBKXCEVYDOUJPV-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.80
Rot. Bonds6

About 4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid

4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid (PubChem CID 71451561) has the molecular formula C13H13N3O6S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid
PubChem CID71451561
Molecular FormulaC13H13N3O6S2
Molecular Weight371.40 g/mol
Exact Mass371.02
IUPAC Name4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid
SMILESNS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C13H13N3O6S2/c14-24(21,22)16-11-5-7-12(8-6-11)23(19,20)15-10-3-1-9(2-4-10)13(17)18/h1-8,15-16H,(H,17,18)(H2,14,21,22)
InChIKeyMBKXCEVYDOUJPV-UHFFFAOYSA-N
XLogP0.80
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid (CID 71451561) is 4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid is NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid?
The InChIKey is MBKXCEVYDOUJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S2/c14-24(21,22)16-11-5-7-12(8-6-11)23(19,20)15-10-3-1-9(2-4-10)13(17)18/h1-8,15-16H,(H,17,18)(H2,14,21,22).
What are the key properties of 4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid?
4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid has a molecular weight of 371.40 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(sulfamoylamino)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 71451561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).