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

C23H23N4O4S+ — CID 6959743

IUPAC6-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
SMILESCc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(N)[n+]3C[C@H]3CCCO3)c(=O)n2c1
InChIInChI=1S/C23H22N4O4S/c1-15-9-10-20-25-22-18(23(28)26(20)13-15)12-19(32(29,30)17-7-3-2-4-8-17)21(24)27(22)14-16-6-5-11-31-16/h2-4,7-10,12-13,16,24H,5-6,11,14H2,1H3/p+1/t16-/m1/s1
InChIKeyIQVFAJKHMJYKEP-MRXNPFEDSA-O
MW451.53 g/mol
LogP2.04
Rot. Bonds4

About 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

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 (PubChem CID 6959743) has the molecular formula C23H23N4O4S+ and a molecular weight of 451.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID6959743
Molecular FormulaC23H23N4O4S+
Molecular Weight451.53 g/mol
Exact Mass451.14
IUPAC Name6-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
SMILESCc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(N)[n+]3C[C@H]3CCCO3)c(=O)n2c1
InChIInChI=1S/C23H22N4O4S/c1-15-9-10-20-25-22-18(23(28)26(20)13-15)12-19(32(29,30)17-7-3-2-4-8-17)21(24)27(22)14-16-6-5-11-31-16/h2-4,7-10,12-13,16,24H,5-6,11,14H2,1H3/p+1/t16-/m1/s1
InChIKeyIQVFAJKHMJYKEP-MRXNPFEDSA-O
XLogP2.04
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.04
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-N-cyclopentyl-2-oxo-7-[[(2S)-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 7461300
5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione
CID 56726039
6-amino-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7279518
13-methyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6-[[(2S)-oxolan-2-yl]methylamino]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 92560454
6-amino-N-cyclohexyl-7-(2-methoxyethyl)-13-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7279584
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
2-[3-(benzenesulfonyl)-6-methyl-2-oxoquinolin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92884777
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-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-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6963700
6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 661708
methyl 6-amino-13-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
CID 6963759

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(N)[n+]3C[C@H]3CCCO3)c(=O)n2c1.
What is the InChIKey of 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?
The InChIKey is IQVFAJKHMJYKEP-MRXNPFEDSA-O. The full InChI is InChI=1S/C23H22N4O4S/c1-15-9-10-20-25-22-18(23(28)26(20)13-15)12-19(32(29,30)17-7-3-2-4-8-17)21(24)27(22)14-16-6-5-11-31-16/h2-4,7-10,12-13,16,24H,5-6,11,14H2,1H3/p+1/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 451.53 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6959743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).