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

C23H15BrN2O5S — CID 59979948

IUPAC12-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
SMILESCn1c(=O)cc2c3c(c(Nc4ccccc4SOOO)cc(Br)c31)C(=O)c1ccccc1-2
InChIInChI=1S/C23H15BrN2O5S/c1-26-19(27)10-14-12-6-2-3-7-13(12)23(28)21-17(11-15(24)22(26)20(14)21)25-16-8-4-5-9-18(16)32-31-30-29/h2-11,25,29H,1H3
InChIKeySSESCQVVMPWDBC-UHFFFAOYSA-N
MW511.35 g/mol
LogP5.68
Rot. Bonds5

About 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

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 (PubChem CID 59979948) has the molecular formula C23H15BrN2O5S and a molecular weight of 511.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID59979948
Molecular FormulaC23H15BrN2O5S
Molecular Weight511.35 g/mol
Exact Mass509.99
IUPAC Name12-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
SMILESCn1c(=O)cc2c3c(c(Nc4ccccc4SOOO)cc(Br)c31)C(=O)c1ccccc1-2
InChIInChI=1S/C23H15BrN2O5S/c1-26-19(27)10-14-12-6-2-3-7-13(12)23(28)21-17(11-15(24)22(26)20(14)21)25-16-8-4-5-9-18(16)32-31-30-29/h2-11,25,29H,1H3
InChIKeySSESCQVVMPWDBC-UHFFFAOYSA-N
XLogP5.68
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
1-amino-4-[4-(methylamino)anilino]-2-(trioxidanylsulfanyl)anthracene-9,10-dione
CID 59334193
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
2-amino-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59211382
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
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
N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine
CID 58883608
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
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
2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid
CID 20818005
5,8-dimethoxy-1,4-dimethyl-6-(naphthalen-1-ylamino)quinolin-2-one
CID 57409692

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)cc2c3c(c(Nc4ccccc4SOOO)cc(Br)c31)C(=O)c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is SSESCQVVMPWDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O5S/c1-26-19(27)10-14-12-6-2-3-7-13(12)23(28)21-17(11-15(24)22(26)20(14)21)25-16-8-4-5-9-18(16)32-31-30-29/h2-11,25,29H,1H3.
What are the key properties of 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?
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 has a molecular weight of 511.35 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59979948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).