6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one

C26H22FN4O3S+ — CID 2018079

IUPAC6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
SMILESCc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3[n+](Cc3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C26H21FN4O3S/c1-16-5-11-20(12-6-16)35(33,34)22-14-21-25(29-24-17(2)4-3-13-30(24)26(21)32)31(23(22)28)15-18-7-9-19(27)10-8-18/h3-14,28H,15H2,1-2H3/p+1
InChIKeyNUZVRHXBXFPMJL-UHFFFAOYSA-O
MW489.55 g/mol
LogP3.35
Rot. Bonds4

About 6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one

6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one (PubChem CID 2018079) has the molecular formula C26H22FN4O3S+ and a molecular weight of 489.55 g/mol. Its IUPAC name is 6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one.

Molecular Properties

Compound Name6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
PubChem CID2018079
Molecular FormulaC26H22FN4O3S+
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
SMILESCc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3[n+](Cc3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C26H21FN4O3S/c1-16-5-11-20(12-6-16)35(33,34)22-14-21-25(29-24-17(2)4-3-13-30(24)26(21)32)31(23(22)28)15-18-7-9-19(27)10-8-18/h3-14,28H,15H2,1-2H3/p+1
InChIKeyNUZVRHXBXFPMJL-UHFFFAOYSA-O
XLogP3.35
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-(3,4-dimethylphenyl)sulfonyl-11-methyl-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
CID 2013223
6-amino-5-(benzenesulfonyl)-11-methyl-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
CID 6964563
6-amino-7-ethyl-N-[(4-fluorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7528947
methyl 6-amino-7-benzyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
CID 5239933
7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3727688
6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2013342
6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2010698
6-amino-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3321593
6-amino-N-[(4-fluorophenyl)methyl]-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2025816
6-amino-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carbothioamide
CID 3321594
6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3547587
7-butan-2-yl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3305782

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?
The IUPAC name of 6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one (CID 2018079) is 6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one.
What is the SMILES notation for 6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?
The canonical SMILES for 6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one is Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3[n+](Cc3ccc(F)cc3)c2N)cc1.
What is the InChIKey of 6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?
The InChIKey is NUZVRHXBXFPMJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21FN4O3S/c1-16-5-11-20(12-6-16)35(33,34)22-14-21-25(29-24-17(2)4-3-13-30(24)26(21)32)31(23(22)28)15-18-7-9-19(27)10-8-18/h3-14,28H,15H2,1-2H3/p+1.
What are the key properties of 6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?
6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one has a molecular weight of 489.55 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[(4-fluorophenyl)methyl]-11-methyl-5-(4-methylphenyl)sulfonyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one is sourced from PubChem (CID 2018079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).