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

C18H19N5O2S2 — CID 87057215

IUPAC3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCc4ccc(S(C)(=O)=O)cc4)nn(C)c3c2c1C
InChIInChI=1S/C18H19N5O2S2/c1-10-11(2)20-21-18-14(10)15-16(26-18)17(22-23(15)3)19-9-12-5-7-13(8-6-12)27(4,24)25/h5-8H,9H2,1-4H3,(H,19,22)
InChIKeyRSWNJSBBUPBSHU-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.21
Rot. Bonds4

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

3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 87057215) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID87057215
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCc4ccc(S(C)(=O)=O)cc4)nn(C)c3c2c1C
InChIInChI=1S/C18H19N5O2S2/c1-10-11(2)20-21-18-14(10)15-16(26-18)17(22-23(15)3)19-9-12-5-7-13(8-6-12)27(4,24)25/h5-8H,9H2,1-4H3,(H,19,22)
InChIKeyRSWNJSBBUPBSHU-UHFFFAOYSA-N
XLogP3.21
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[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 3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 87057215) is 3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1nnc2sc3c(NCc4ccc(S(C)(=O)=O)cc4)nn(C)c3c2c1C.
What is the InChIKey of 3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is RSWNJSBBUPBSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-10-11(2)20-21-18-14(10)15-16(26-18)17(22-23(15)3)19-9-12-5-7-13(8-6-12)27(4,24)25/h5-8H,9H2,1-4H3,(H,19,22).
What are the key properties of 3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 401.52 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,12-trimethyl-N-[(4-methylsulfonylphenyl)methyl]-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 87057215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).