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

C21H21N4O3S+ — CID 6964563

IUPAC6-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
SMILESCCC[n+]1c(N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C21H20N4O3S/c1-3-11-24-18(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(24)23-19-14(2)8-7-12-25(19)21(16)26/h4-10,12-13,22H,3,11H2,1-2H3/p+1
InChIKeyROYMDZAZNICIIX-UHFFFAOYSA-O
MW409.49 g/mol
LogP2.27
Rot. Bonds4

About 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

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 (PubChem CID 6964563) has the molecular formula C21H21N4O3S+ and a molecular weight of 409.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID6964563
Molecular FormulaC21H21N4O3S+
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name6-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
SMILESCCC[n+]1c(N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C21H20N4O3S/c1-3-11-24-18(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(24)23-19-14(2)8-7-12-25(19)21(16)26/h4-10,12-13,22H,3,11H2,1-2H3/p+1
InChIKeyROYMDZAZNICIIX-UHFFFAOYSA-O
XLogP2.27
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.27
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-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-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-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-ethyl-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 3327297
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-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
CID 2000170
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-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
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-N-(1,3-benzodioxol-5-ylmethyl)-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 2001013
6-amino-5-(benzenesulfonyl)-13-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
CID 6959743
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[n+]1c(N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21.
What is the InChIKey of 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?
The InChIKey is ROYMDZAZNICIIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O3S/c1-3-11-24-18(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(24)23-19-14(2)8-7-12-25(19)21(16)26/h4-10,12-13,22H,3,11H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 409.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6964563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).