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

C17H18N6O2S2 — CID 25093446

IUPAC12-methyl-8-(methylamino)-4-[3-[(sulfamoylamino)methyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCNc1nc2cc(-c3cccc(CNS(N)(=O)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C17H18N6O2S2/c1-10-8-20-16-15(19-2)22-13-7-14(26-17(13)23(10)16)12-5-3-4-11(6-12)9-21-27(18,24)25/h3-8,21H,9H2,1-2H3,(H,19,22)(H2,18,24,25)
InChIKeyZFUNSBXCLHVTOY-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.25
Rot. Bonds5

About 12-methyl-8-(methylamino)-4-[3-[(sulfamoylamino)methyl]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-[(sulfamoylamino)methyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 25093446) has the molecular formula C17H18N6O2S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 12-methyl-8-(methylamino)-4-[3-[(sulfamoylamino)methyl]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-[(sulfamoylamino)methyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID25093446
Molecular FormulaC17H18N6O2S2
Molecular Weight402.51 g/mol
Exact Mass402.09
IUPAC Name12-methyl-8-(methylamino)-4-[3-[(sulfamoylamino)methyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCNc1nc2cc(-c3cccc(CNS(N)(=O)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C17H18N6O2S2/c1-10-8-20-16-15(19-2)22-13-7-14(26-17(13)23(10)16)12-5-3-4-11(6-12)9-21-27(18,24)25/h3-8,21H,9H2,1-2H3,(H,19,22)(H2,18,24,25)
InChIKeyZFUNSBXCLHVTOY-UHFFFAOYSA-N
XLogP2.25
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-8-(methylamino)-4-[3-[(sulfamoylamino)methyl]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-[(sulfamoylamino)methyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 25093446) is 12-methyl-8-(methylamino)-4-[3-[(sulfamoylamino)methyl]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-[(sulfamoylamino)methyl]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-[(sulfamoylamino)methyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CNc1nc2cc(-c3cccc(CNS(N)(=O)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of 12-methyl-8-(methylamino)-4-[3-[(sulfamoylamino)methyl]phenyl]-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is ZFUNSBXCLHVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S2/c1-10-8-20-16-15(19-2)22-13-7-14(26-17(13)23(10)16)12-5-3-4-11(6-12)9-21-27(18,24)25/h3-8,21H,9H2,1-2H3,(H,19,22)(H2,18,24,25).
What are the key properties of 12-methyl-8-(methylamino)-4-[3-[(sulfamoylamino)methyl]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-[(sulfamoylamino)methyl]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 402.51 g/mol, XLogP of 2.25, 5 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-[(sulfamoylamino)methyl]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 25093446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).