4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate

C23H14N2O8S2-2 — CID 58814461

IUPAC4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate
SMILESCn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)[O-])cc4SOO[O-])ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C23H16N2O8S2/c1-25-18-9-8-17(24-16-7-6-12(35(29,30)31)10-19(16)34-33-32-28)22-21(18)15(11-20(25)26)13-4-2-3-5-14(13)23(22)27/h2-11,24,28H,1H3,(H,29,30,31)/p-2
InChIKeyFATJJWBXIXMOFN-UHFFFAOYSA-L
MW510.51 g/mol
LogP2.63
Rot. Bonds6

About 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate

4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 58814461) has the molecular formula C23H14N2O8S2-2 and a molecular weight of 510.51 g/mol. Its IUPAC name is 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

Compound Name4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate
PubChem CID58814461
Molecular FormulaC23H14N2O8S2-2
Molecular Weight510.51 g/mol
Exact Mass510.02
IUPAC Name4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate
SMILESCn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)[O-])cc4SOO[O-])ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C23H16N2O8S2/c1-25-18-9-8-17(24-16-7-6-12(35(29,30)31)10-19(16)34-33-32-28)22-21(18)15(11-20(25)26)13-4-2-3-5-14(13)23(22)27/h2-11,24,28H,1H3,(H,29,30,31)/p-2
InChIKeyFATJJWBXIXMOFN-UHFFFAOYSA-L
XLogP2.63
TPSA149.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate with MolForge

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Related Compounds

dilithium;4-chloro-6-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate
CID 22897963
sodium 2-chloro-4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate
CID 23671012
10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 58445104
N-ethylmethanesulfonamide;14-methyl-10-(4-methylanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 91354209
14-methyl-10-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 21179889
10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 70879875
disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 20813002
10-(6-aminohexylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 123987145
10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 15279527
3-[[4-hydroxy-6-[3-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 136622478
12-bromo-14-methyl-10-[2-(trioxidanylsulfanyl)anilino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 59979948
methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
CID 58883598

Frequently Asked Questions

What is the IUPAC name of 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate (CID 58814461) is 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate is Cn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)[O-])cc4SOO[O-])ccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is FATJJWBXIXMOFN-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H16N2O8S2/c1-25-18-9-8-17(24-16-7-6-12(35(29,30)31)10-19(16)34-33-32-28)22-21(18)15(11-20(25)26)13-4-2-3-5-14(13)23(22)27/h2-11,24,28H,1H3,(H,29,30,31)/p-2.
What are the key properties of 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate?
4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 510.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 58814461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).