N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide

C18H19N5O2S — CID 118159542

IUPACN-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide
SMILESCc1cc2c(cc(NS(C)(=O)=O)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C18H19N5O2S/c1-12-9-17-16(22(12)11-14-7-5-4-6-8-14)10-15(21-26(3,24)25)18-20-19-13(2)23(17)18/h4-10,21H,11H2,1-3H3
InChIKeyZCBPQOWLODPBOY-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.72
Rot. Bonds4

About N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide

N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide (PubChem CID 118159542) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide
PubChem CID118159542
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC NameN-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide
SMILESCc1cc2c(cc(NS(C)(=O)=O)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C18H19N5O2S/c1-12-9-17-16(22(12)11-14-7-5-4-6-8-14)10-15(21-26(3,24)25)18-20-19-13(2)23(17)18/h4-10,21H,11H2,1-3H3
InChIKeyZCBPQOWLODPBOY-UHFFFAOYSA-N
XLogP2.72
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide?
The IUPAC name of N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide (CID 118159542) is N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide.
What is the SMILES notation for N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide?
The canonical SMILES for N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide is Cc1cc2c(cc(NS(C)(=O)=O)c3nnc(C)n32)n1Cc1ccccc1.
What is the InChIKey of N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide?
The InChIKey is ZCBPQOWLODPBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-12-9-17-16(22(12)11-14-7-5-4-6-8-14)10-15(21-26(3,24)25)18-20-19-13(2)23(17)18/h4-10,21H,11H2,1-3H3.
What are the key properties of N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide?
N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide has a molecular weight of 369.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide is sourced from PubChem (CID 118159542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).