3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C19H20N4O2S2 — CID 71516731

IUPAC3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(S(C)(=O)=O)cc3)nn(C)c12
InChIInChI=1S/C19H20N4O2S2/c1-11-9-12(2)21-19-15(11)16-17(26-19)18(22-23(16)3)20-10-13-5-7-14(8-6-13)27(4,24)25/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyPETDGLKMTKNRAV-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.82
Rot. Bonds4

About 3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 71516731) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID71516731
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(S(C)(=O)=O)cc3)nn(C)c12
InChIInChI=1S/C19H20N4O2S2/c1-11-9-12(2)21-19-15(11)16-17(26-19)18(22-23(16)3)20-10-13-5-7-14(8-6-13)27(4,24)25/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyPETDGLKMTKNRAV-UHFFFAOYSA-N
XLogP3.82
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 71516731) is 3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1cc(C)c2c(n1)sc1c(NCc3ccc(S(C)(=O)=O)cc3)nn(C)c12.
What is the InChIKey of 3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is PETDGLKMTKNRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-11-9-12(2)21-19-15(11)16-17(26-19)18(22-23(16)3)20-10-13-5-7-14(8-6-13)27(4,24)25/h5-9H,10H2,1-4H3,(H,20,22).
What are the key properties of 3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 400.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 71516731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).