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

C26H24N5O3S+ — CID 2013223

IUPAC6-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
SMILESCc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3[n+](Cc3cccnc3)c2N)cc1C
InChIInChI=1S/C26H23N5O3S/c1-16-8-9-20(12-18(16)3)35(33,34)22-13-21-25(29-24-17(2)6-5-11-30(24)26(21)32)31(23(22)27)15-19-7-4-10-28-14-19/h4-14,27H,15H2,1-3H3/p+1
InChIKeyQODIGCNTGNYETQ-UHFFFAOYSA-O
MW486.58 g/mol
LogP2.92
Rot. Bonds4

About 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

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 (PubChem CID 2013223) has the molecular formula C26H24N5O3S+ and a molecular weight of 486.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID2013223
Molecular FormulaC26H24N5O3S+
Molecular Weight486.58 g/mol
Exact Mass486.16
IUPAC Name6-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
SMILESCc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3[n+](Cc3cccnc3)c2N)cc1C
InChIInChI=1S/C26H23N5O3S/c1-16-8-9-20(12-18(16)3)35(33,34)22-13-21-25(29-24-17(2)6-5-11-30(24)26(21)32)31(23(22)27)15-19-7-4-10-28-14-19/h4-14,27H,15H2,1-3H3/p+1
InChIKeyQODIGCNTGNYETQ-UHFFFAOYSA-O
XLogP2.92
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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
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-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2025898
6-amino-11-methyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6963729
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
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-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,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
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,11-dimethyl-2-oxo-7-(2-phenylethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7396244
6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile
CID 7472148
6-amino-N-benzyl-7,11-dimethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7460589

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3[n+](Cc3cccnc3)c2N)cc1C.
What is the InChIKey of 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?
The InChIKey is QODIGCNTGNYETQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23N5O3S/c1-16-8-9-20(12-18(16)3)35(33,34)22-13-21-25(29-24-17(2)6-5-11-30(24)26(21)32)31(23(22)27)15-19-7-4-10-28-14-19/h4-14,27H,15H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 486.58 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2013223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).