7-benzamidonaphthalene-1,3-disulfonate

C17H11NO7S2-2 — CID 3010326

IUPAC7-benzamidonaphthalene-1,3-disulfonate
SMILESO=C(Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1)c1ccccc1
InChIInChI=1S/C17H13NO7S2/c19-17(11-4-2-1-3-5-11)18-13-7-6-12-8-14(26(20,21)22)10-16(15(12)9-13)27(23,24)25/h1-10H,(H,18,19)(H,20,21,22)(H,23,24,25)/p-2
InChIKeyCOKIPWKRXGZENR-UHFFFAOYSA-L
MW405.41 g/mol
LogP1.90
Rot. Bonds4

About 7-benzamidonaphthalene-1,3-disulfonate

7-benzamidonaphthalene-1,3-disulfonate (PubChem CID 3010326) has the molecular formula C17H11NO7S2-2 and a molecular weight of 405.41 g/mol. Its IUPAC name is 7-benzamidonaphthalene-1,3-disulfonate.

Molecular Properties

Compound Name7-benzamidonaphthalene-1,3-disulfonate
PubChem CID3010326
Molecular FormulaC17H11NO7S2-2
Molecular Weight405.41 g/mol
Exact Mass405.00
IUPAC Name7-benzamidonaphthalene-1,3-disulfonate
SMILESO=C(Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1)c1ccccc1
InChIInChI=1S/C17H13NO7S2/c19-17(11-4-2-1-3-5-11)18-13-7-6-12-8-14(26(20,21)22)10-16(15(12)9-13)27(23,24)25/h1-10H,(H,18,19)(H,20,21,22)(H,23,24,25)/p-2
InChIKeyCOKIPWKRXGZENR-UHFFFAOYSA-L
XLogP1.90
TPSA143.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-benzamidonaphthalene-1,3-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-benzamidonaphthalene-1,3-disulfonate?
The IUPAC name of 7-benzamidonaphthalene-1,3-disulfonate (CID 3010326) is 7-benzamidonaphthalene-1,3-disulfonate.
What is the SMILES notation for 7-benzamidonaphthalene-1,3-disulfonate?
The canonical SMILES for 7-benzamidonaphthalene-1,3-disulfonate is O=C(Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1)c1ccccc1.
What is the InChIKey of 7-benzamidonaphthalene-1,3-disulfonate?
The InChIKey is COKIPWKRXGZENR-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13NO7S2/c19-17(11-4-2-1-3-5-11)18-13-7-6-12-8-14(26(20,21)22)10-16(15(12)9-13)27(23,24)25/h1-10H,(H,18,19)(H,20,21,22)(H,23,24,25)/p-2.
What are the key properties of 7-benzamidonaphthalene-1,3-disulfonate?
7-benzamidonaphthalene-1,3-disulfonate has a molecular weight of 405.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzamidonaphthalene-1,3-disulfonate is sourced from PubChem (CID 3010326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).