2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride

C19H18ClN3O3S — CID 21123317

IUPAC2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride
SMILESCl.NS(=O)(=O)c1ccccc1Nc1c2ccccc2nc2ccccc12.O
InChIInChI=1S/C19H15N3O2S.ClH.H2O/c20-25(23,24)18-12-6-5-11-17(18)22-19-13-7-1-3-9-15(13)21-16-10-4-2-8-14(16)19;;/h1-12H,(H,21,22)(H2,20,23,24);1H;1H2
InChIKeyBAIRVCSJKBDDDC-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.38
Rot. Bonds3

About 2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride

2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride (PubChem CID 21123317) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride.

Molecular Properties

Compound Name2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride
PubChem CID21123317
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride
SMILESCl.NS(=O)(=O)c1ccccc1Nc1c2ccccc2nc2ccccc12.O
InChIInChI=1S/C19H15N3O2S.ClH.H2O/c20-25(23,24)18-12-6-5-11-17(18)22-19-13-7-1-3-9-15(13)21-16-10-4-2-8-14(16)19;;/h1-12H,(H,21,22)(H2,20,23,24);1H;1H2
InChIKeyBAIRVCSJKBDDDC-UHFFFAOYSA-N
XLogP3.38
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride?
The IUPAC name of 2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride (CID 21123317) is 2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride.
What is the SMILES notation for 2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride?
The canonical SMILES for 2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride is Cl.NS(=O)(=O)c1ccccc1Nc1c2ccccc2nc2ccccc12.O.
What is the InChIKey of 2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride?
The InChIKey is BAIRVCSJKBDDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S.ClH.H2O/c20-25(23,24)18-12-6-5-11-17(18)22-19-13-7-1-3-9-15(13)21-16-10-4-2-8-14(16)19;;/h1-12H,(H,21,22)(H2,20,23,24);1H;1H2.
What are the key properties of 2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride?
2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride has a molecular weight of 403.89 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride is sourced from PubChem (CID 21123317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).