4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide

C20H18N6O3S — CID 137397004

IUPAC4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide
SMILESCN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H18N6O3S/c1-25-16-11-22-20(23-13-5-7-14(8-6-13)30(21,28)29)24-18(16)26-10-9-12-3-2-4-15(17(12)26)19(25)27/h2-8,11H,9-10H2,1H3,(H2,21,28,29)(H,22,23,24)
InChIKeyDXGQKECDXIUGEE-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.15
Rot. Bonds3

About 4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide

4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide (PubChem CID 137397004) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide
PubChem CID137397004
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide
SMILESCN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H18N6O3S/c1-25-16-11-22-20(23-13-5-7-14(8-6-13)30(21,28)29)24-18(16)26-10-9-12-3-2-4-15(17(12)26)19(25)27/h2-8,11H,9-10H2,1H3,(H2,21,28,29)(H,22,23,24)
InChIKeyDXGQKECDXIUGEE-UHFFFAOYSA-N
XLogP2.15
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide (CID 137397004) is 4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide is CN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.
What is the InChIKey of 4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide?
The InChIKey is DXGQKECDXIUGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-25-16-11-22-20(23-13-5-7-14(8-6-13)30(21,28)29)24-18(16)26-10-9-12-3-2-4-15(17(12)26)19(25)27/h2-8,11H,9-10H2,1H3,(H2,21,28,29)(H,22,23,24).
What are the key properties of 4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide?
4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide has a molecular weight of 422.47 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methyl-9-oxo-1,3,5,8-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 137397004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).