N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide

C23H18N4O2S — CID 10409541

IUPACN-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c2ccc2cnccc23)cc1
InChIInChI=1S/C23H18N4O2S/c1-30(28,29)27-17-9-7-16(8-10-17)25-23-19-4-2-3-5-21(19)26-22-18-12-13-24-14-15(18)6-11-20(22)23/h2-14,27H,1H3,(H,25,26)
InChIKeyLDAFQSWIOZHHAS-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.05
Rot. Bonds4

About N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide

N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide (PubChem CID 10409541) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide
PubChem CID10409541
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC NameN-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c2ccc2cnccc23)cc1
InChIInChI=1S/C23H18N4O2S/c1-30(28,29)27-17-9-7-16(8-10-17)25-23-19-4-2-3-5-21(19)26-22-18-12-13-24-14-15(18)6-11-20(22)23/h2-14,27H,1H3,(H,25,26)
InChIKeyLDAFQSWIOZHHAS-UHFFFAOYSA-N
XLogP5.05
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.05
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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Related Compounds

N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide
CID 10050670
N-[4-(acridin-10-ium-9-ylamino)phenyl]methanesulfonamide
CID 5231772
N-[2-(acridin-9-ylamino)phenyl]methanesulfonamide
CID 10428796
N-[3-methoxy-4-[(4-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
CID 5488121
N-[4-(2,6-dichloroanilino)phenyl]methanesulfonamide
CID 112989678
4-methyl-N-[4-[(2-methylacridin-9-yl)amino]phenyl]benzenesulfonamide
CID 127036796
N-[4-[4-[(2-phenyl-2-pyridin-3-ylethyl)amino]quinazolin-2-yl]phenyl]methanesulfonamide
CID 121378099
4-(acridin-9-ylamino)benzaldehyde
CID 125465000
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018
N-[4-(acridin-9-ylamino)-3-[2-hydroxyethyl(methyl)amino]phenyl]methanesulfonamide
CID 14421696
4-chloro-N-[4-[(2-chloroacridin-9-yl)amino]phenyl]benzenesulfonamide
CID 127036798
N-[4-(acridin-9-ylamino)phenyl]-2,2-dimethyl-N-methylsulfonylpropanamide;hydrochloride
CID 90675349

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide (CID 10409541) is N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c2ccc2cnccc23)cc1.
What is the InChIKey of N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide?
The InChIKey is LDAFQSWIOZHHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-30(28,29)27-17-9-7-16(8-10-17)25-23-19-4-2-3-5-21(19)26-22-18-12-13-24-14-15(18)6-11-20(22)23/h2-14,27H,1H3,(H,25,26).
What are the key properties of N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide?
N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide has a molecular weight of 414.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide is sourced from PubChem (CID 10409541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).