2-[amino-(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]-5-methylbenzenesulfonic acid

C24H19N3O5S — CID 90316929

IUPAC2-[amino-(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]-5-methylbenzenesulfonic acid
SMILESCc1ccc(N(N)c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(S(=O)(=O)O)c1
InChIInChI=1S/C24H19N3O5S/c1-13-7-8-17(20(11-13)33(30,31)32)27(25)19-10-9-18-22-16(12-21(28)26(18)2)14-5-3-4-6-15(14)24(29)23(19)22/h3-12H,25H2,1-2H3,(H,30,31,32)
InChIKeyJDPKLOULOGZKRH-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.32
Rot. Bonds3

About 2-[amino-(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]-5-methylbenzenesulfonic acid

2-[amino-(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]-5-methylbenzenesulfonic acid (PubChem CID 90316929) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[amino-(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]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[amino-(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]-5-methylbenzenesulfonic acid
PubChem CID90316929
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name2-[amino-(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]-5-methylbenzenesulfonic acid
SMILESCc1ccc(N(N)c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(S(=O)(=O)O)c1
InChIInChI=1S/C24H19N3O5S/c1-13-7-8-17(20(11-13)33(30,31)32)27(25)19-10-9-18-22-16(12-21(28)26(18)2)14-5-3-4-6-15(14)24(29)23(19)22/h3-12H,25H2,1-2H3,(H,30,31,32)
InChIKeyJDPKLOULOGZKRH-UHFFFAOYSA-N
XLogP3.32
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-(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]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[amino-(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]-5-methylbenzenesulfonic acid (CID 90316929) is 2-[amino-(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]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[amino-(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]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[amino-(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]-5-methylbenzenesulfonic acid is Cc1ccc(N(N)c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[amino-(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]-5-methylbenzenesulfonic acid?
The InChIKey is JDPKLOULOGZKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-13-7-8-17(20(11-13)33(30,31)32)27(25)19-10-9-18-22-16(12-21(28)26(18)2)14-5-3-4-6-15(14)24(29)23(19)22/h3-12H,25H2,1-2H3,(H,30,31,32).
What are the key properties of 2-[amino-(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]-5-methylbenzenesulfonic acid?
2-[amino-(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]-5-methylbenzenesulfonic acid has a molecular weight of 461.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(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]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 90316929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).