3-[(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;N-[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]phenyl]methanesulfonamide

C61H56N18O9S3 — CID 158706173

IUPAC3-[(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;N-[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]phenyl]methanesulfonamide
SMILESCN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21
InChIInChI=1S/C21H20N6O3S.2C20H18N6O3S/c1-26-17-12-22-21(23-14-6-8-15(9-7-14)25-31(2,29)30)24-19(17)27-11-10-13-4-3-5-16(18(13)27)20(26)28;1-25-16-11-22-20(23-13-5-3-6-14(10-13)30(21,28)29)24-18(16)26-9-8-12-4-2-7-15(17(12)26)19(25)27;1-25-16-11-22-20(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/h3-9,12,25H,10-11H2,1-2H3,(H,22,23,24);2-7,10-11H,8-9H2,1H3,(H2,21,28,29)(H,22,23,24);2-8,11H,9-10H2,1H3,(H2,21,28,29)(H,22,23,24)
InChIKeyIIDHJDFORIFRSR-UHFFFAOYSA-N
MW1281.44 g/mol
LogP7.18
Rot. Bonds10

About 3-[(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;N-[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]phenyl]methanesulfonamide

3-[(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;N-[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]phenyl]methanesulfonamide (PubChem CID 158706173) has the molecular formula C61H56N18O9S3 and a molecular weight of 1281.44 g/mol. Its IUPAC name is 3-[(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;N-[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]phenyl]methanesulfonamide.

Molecular Properties

Compound Name3-[(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;N-[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]phenyl]methanesulfonamide
PubChem CID158706173
Molecular FormulaC61H56N18O9S3
Molecular Weight1281.44 g/mol
Exact Mass1280.36
IUPAC Name3-[(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;N-[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]phenyl]methanesulfonamide
SMILESCN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21
InChIInChI=1S/C21H20N6O3S.2C20H18N6O3S/c1-26-17-12-22-21(23-14-6-8-15(9-7-14)25-31(2,29)30)24-19(17)27-11-10-13-4-3-5-16(18(13)27)20(26)28;1-25-16-11-22-20(23-13-5-3-6-14(10-13)30(21,28)29)24-18(16)26-9-8-12-4-2-7-15(17(12)26)19(25)27;1-25-16-11-22-20(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/h3-9,12,25H,10-11H2,1-2H3,(H,22,23,24);2-7,10-11H,8-9H2,1H3,(H2,21,28,29)(H,22,23,24);2-8,11H,9-10H2,1H3,(H2,21,28,29)(H,22,23,24)
InChIKeyIIDHJDFORIFRSR-UHFFFAOYSA-N
XLogP7.18
TPSA350.57 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms91
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001281.44
LogP ≤ 57.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 3-[(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;N-[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]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(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;N-[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]phenyl]methanesulfonamide?
The IUPAC name of 3-[(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;N-[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]phenyl]methanesulfonamide (CID 158706173) is 3-[(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;N-[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]phenyl]methanesulfonamide.
What is the SMILES notation for 3-[(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;N-[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]phenyl]methanesulfonamide?
The canonical SMILES for 3-[(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;N-[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]phenyl]methanesulfonamide is CN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1C(=O)c2cccc3c2N(CC3)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21.
What is the InChIKey of 3-[(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;N-[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]phenyl]methanesulfonamide?
The InChIKey is IIDHJDFORIFRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S.2C20H18N6O3S/c1-26-17-12-22-21(23-14-6-8-15(9-7-14)25-31(2,29)30)24-19(17)27-11-10-13-4-3-5-16(18(13)27)20(26)28;1-25-16-11-22-20(23-13-5-3-6-14(10-13)30(21,28)29)24-18(16)26-9-8-12-4-2-7-15(17(12)26)19(25)27;1-25-16-11-22-20(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/h3-9,12,25H,10-11H2,1-2H3,(H,22,23,24);2-7,10-11H,8-9H2,1H3,(H2,21,28,29)(H,22,23,24);2-8,11H,9-10H2,1H3,(H2,21,28,29)(H,22,23,24).
What are the key properties of 3-[(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;N-[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]phenyl]methanesulfonamide?
3-[(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;N-[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]phenyl]methanesulfonamide has a molecular weight of 1281.44 g/mol, XLogP of 7.18, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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;N-[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]phenyl]methanesulfonamide is sourced from PubChem (CID 158706173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).