12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C18H20N6O2S2 — CID 25093451

IUPAC12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCNc1nc2cc(-c3cccc(CCNS(N)(=O)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C18H20N6O2S2/c1-11-10-21-17-16(20-2)23-14-9-15(27-18(14)24(11)17)13-5-3-4-12(8-13)6-7-22-28(19,25)26/h3-5,8-10,22H,6-7H2,1-2H3,(H,20,23)(H2,19,25,26)
InChIKeyWESZAXMBDDQWNG-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.30
Rot. Bonds6

About 12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 25093451) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID25093451
Molecular FormulaC18H20N6O2S2
Molecular Weight416.53 g/mol
Exact Mass416.11
IUPAC Name12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCNc1nc2cc(-c3cccc(CCNS(N)(=O)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C18H20N6O2S2/c1-11-10-21-17-16(20-2)23-14-9-15(27-18(14)24(11)17)13-5-3-4-12(8-13)6-7-22-28(19,25)26/h3-5,8-10,22H,6-7H2,1-2H3,(H,20,23)(H2,19,25,26)
InChIKeyWESZAXMBDDQWNG-UHFFFAOYSA-N
XLogP2.30
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 25093451) is 12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CNc1nc2cc(-c3cccc(CCNS(N)(=O)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of 12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is WESZAXMBDDQWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-11-10-21-17-16(20-2)23-14-9-15(27-18(14)24(11)17)13-5-3-4-12(8-13)6-7-22-28(19,25)26/h3-5,8-10,22H,6-7H2,1-2H3,(H,20,23)(H2,19,25,26).
What are the key properties of 12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 416.53 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-8-(methylamino)-4-[3-[2-(sulfamoylamino)ethyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 25093451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).