N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide

C19H16F3N5O3S — CID 42629825

IUPACN-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide
SMILESCOc1ccc2nc(NS(C)(=O)=O)c3c(C(F)(F)F)nc(-c4ccccc4C)n3c2n1
InChIInChI=1S/C19H16F3N5O3S/c1-10-6-4-5-7-11(10)17-25-15(19(20,21)22)14-16(26-31(3,28)29)23-12-8-9-13(30-2)24-18(12)27(14)17/h4-9H,1-3H3,(H,23,26)
InChIKeyCOQBEQXIMVJGPY-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.65
Rot. Bonds4

About N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide

N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide (PubChem CID 42629825) has the molecular formula C19H16F3N5O3S and a molecular weight of 451.43 g/mol. Its IUPAC name is N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide
PubChem CID42629825
Molecular FormulaC19H16F3N5O3S
Molecular Weight451.43 g/mol
Exact Mass451.09
IUPAC NameN-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide
SMILESCOc1ccc2nc(NS(C)(=O)=O)c3c(C(F)(F)F)nc(-c4ccccc4C)n3c2n1
InChIInChI=1S/C19H16F3N5O3S/c1-10-6-4-5-7-11(10)17-25-15(19(20,21)22)14-16(26-31(3,28)29)23-12-8-9-13(30-2)24-18(12)27(14)17/h4-9H,1-3H3,(H,23,26)
InChIKeyCOQBEQXIMVJGPY-UHFFFAOYSA-N
XLogP3.65
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide with MolForge

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Related Compounds

7-chloro-12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 86630790
12-methoxy-5,7-dimethyl-3-[2-(trifluoromethyl)phenyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42630063
3-(2-chloro-5-fluorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648584
5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 87623768
12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 68919274
N-[1-(2-chlorophenyl)-7-methoxy-3-methylimidazo[1,5-a]quinoxalin-4-yl]methanesulfonamide
CID 42623295
12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629948
N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)propane-2-sulfonamide
CID 24803543
3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629470
3-(2-chloro-4-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648496
N-[2-(2-amino-5-methoxyimidazo[4,5-b]pyridin-3-yl)ethyl]methanesulfonamide
CID 115322213
3-bromo-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648403

Frequently Asked Questions

What is the IUPAC name of N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide?
The IUPAC name of N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide (CID 42629825) is N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide.
What is the SMILES notation for N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide?
The canonical SMILES for N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide is COc1ccc2nc(NS(C)(=O)=O)c3c(C(F)(F)F)nc(-c4ccccc4C)n3c2n1.
What is the InChIKey of N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide?
The InChIKey is COQBEQXIMVJGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3S/c1-10-6-4-5-7-11(10)17-25-15(19(20,21)22)14-16(26-31(3,28)29)23-12-8-9-13(30-2)24-18(12)27(14)17/h4-9H,1-3H3,(H,23,26).
What are the key properties of N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide?
N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide has a molecular weight of 451.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-methoxy-3-(2-methylphenyl)-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]methanesulfonamide is sourced from PubChem (CID 42629825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).