N-(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)benzenesulfonamide

C23H16N2O4S — CID 1265490

IUPACN-(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)benzenesulfonamide
SMILESCn1c(=O)cc2c3c(c(NS(=O)(=O)c4ccccc4)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C23H16N2O4S/c1-25-19-12-11-18(24-30(28,29)14-7-3-2-4-8-14)22-21(19)17(13-20(25)26)15-9-5-6-10-16(15)23(22)27/h2-13,24H,1H3
InChIKeyWJSRFFNGNHNJLM-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.55
Rot. Bonds3

About N-(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)benzenesulfonamide

N-(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)benzenesulfonamide (PubChem CID 1265490) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-(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)benzenesulfonamide.

Molecular Properties

Compound NameN-(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)benzenesulfonamide
PubChem CID1265490
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC NameN-(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)benzenesulfonamide
SMILESCn1c(=O)cc2c3c(c(NS(=O)(=O)c4ccccc4)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C23H16N2O4S/c1-25-19-12-11-18(24-30(28,29)14-7-3-2-4-8-14)22-21(19)17(13-20(25)26)15-9-5-6-10-16(15)23(22)27/h2-13,24H,1H3
InChIKeyWJSRFFNGNHNJLM-UHFFFAOYSA-N
XLogP3.55
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(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)benzenesulfonamide?
The IUPAC name of N-(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)benzenesulfonamide (CID 1265490) is N-(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)benzenesulfonamide.
What is the SMILES notation for N-(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)benzenesulfonamide?
The canonical SMILES for N-(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)benzenesulfonamide is Cn1c(=O)cc2c3c(c(NS(=O)(=O)c4ccccc4)ccc31)C(=O)c1ccccc1-2.
What is the InChIKey of N-(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)benzenesulfonamide?
The InChIKey is WJSRFFNGNHNJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-25-19-12-11-18(24-30(28,29)14-7-3-2-4-8-14)22-21(19)17(13-20(25)26)15-9-5-6-10-16(15)23(22)27/h2-13,24H,1H3.
What are the key properties of N-(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)benzenesulfonamide?
N-(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)benzenesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(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)benzenesulfonamide is sourced from PubChem (CID 1265490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).