N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide

C28H20N4O2S — CID 10050670

IUPACN-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2c3ccccc3nc3c2ccc2cccnc23)cc1)c1ccccc1
InChIInChI=1S/C28H20N4O2S/c33-35(34,22-8-2-1-3-9-22)32-21-15-13-20(14-16-21)30-27-23-10-4-5-11-25(23)31-28-24(27)17-12-19-7-6-18-29-26(19)28/h1-18,32H,(H,30,31)
InChIKeyKBDULNCVHZOXBS-UHFFFAOYSA-N
MW476.56 g/mol
LogP6.48
Rot. Bonds5

About N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide

N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide (PubChem CID 10050670) has the molecular formula C28H20N4O2S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide
PubChem CID10050670
Molecular FormulaC28H20N4O2S
Molecular Weight476.56 g/mol
Exact Mass476.13
IUPAC NameN-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2c3ccccc3nc3c2ccc2cccnc23)cc1)c1ccccc1
InChIInChI=1S/C28H20N4O2S/c33-35(34,22-8-2-1-3-9-22)32-21-15-13-20(14-16-21)30-27-23-10-4-5-11-25(23)31-28-24(27)17-12-19-7-6-18-29-26(19)28/h1-18,32H,(H,30,31)
InChIKeyKBDULNCVHZOXBS-UHFFFAOYSA-N
XLogP6.48
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide?
The IUPAC name of N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide (CID 10050670) is N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Nc2c3ccccc3nc3c2ccc2cccnc23)cc1)c1ccccc1.
What is the InChIKey of N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide?
The InChIKey is KBDULNCVHZOXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O2S/c33-35(34,22-8-2-1-3-9-22)32-21-15-13-20(14-16-21)30-27-23-10-4-5-11-25(23)31-28-24(27)17-12-19-7-6-18-29-26(19)28/h1-18,32H,(H,30,31).
What are the key properties of N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide?
N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide has a molecular weight of 476.56 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide is sourced from PubChem (CID 10050670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).