4-fluoro-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

C23H15FN2O4S — CID 1080353

IUPAC4-fluoro-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
SMILESCn1c(=O)cc2c3c(c(NS(=O)(=O)c4ccc(F)cc4)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C23H15FN2O4S/c1-26-19-11-10-18(25-31(29,30)14-8-6-13(24)7-9-14)22-21(19)17(12-20(26)27)15-4-2-3-5-16(15)23(22)28/h2-12,25H,1H3
InChIKeyBTEJGTMVORRRKC-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.69
Rot. Bonds3

About 4-fluoro-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

4-fluoro-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 1080353) has the molecular formula C23H15FN2O4S and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-fluoro-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 Name4-fluoro-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 CID1080353
Molecular FormulaC23H15FN2O4S
Molecular Weight434.45 g/mol
Exact Mass434.07
IUPAC Name4-fluoro-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
SMILESCn1c(=O)cc2c3c(c(NS(=O)(=O)c4ccc(F)cc4)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C23H15FN2O4S/c1-26-19-11-10-18(25-31(29,30)14-8-6-13(24)7-9-14)22-21(19)17(12-20(26)27)15-4-2-3-5-16(15)23(22)28/h2-12,25H,1H3
InChIKeyBTEJGTMVORRRKC-UHFFFAOYSA-N
XLogP3.69
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.69
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 4-fluoro-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 4-fluoro-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 1080353) is 4-fluoro-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 4-fluoro-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 4-fluoro-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)c4ccc(F)cc4)ccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 4-fluoro-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 BTEJGTMVORRRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O4S/c1-26-19-11-10-18(25-31(29,30)14-8-6-13(24)7-9-14)22-21(19)17(12-20(26)27)15-4-2-3-5-16(15)23(22)28/h2-12,25H,1H3.
What are the key properties of 4-fluoro-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?
4-fluoro-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 434.45 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-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 1080353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).