N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide

C18H16F3N5O2S — CID 157037848

IUPACN-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide
SMILESCN(c1ccc2c(n1)c1cn(C)nc1n2-c1ccc(C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H16F3N5O2S/c1-24-10-13-16-14(8-9-15(22-16)25(2)29(3,27)28)26(17(13)23-24)12-6-4-11(5-7-12)18(19,20)21/h4-10H,1-3H3
InChIKeyOGVNDRKGESEKJN-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.33
Rot. Bonds3

About N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide

N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide (PubChem CID 157037848) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide
PubChem CID157037848
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC NameN-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide
SMILESCN(c1ccc2c(n1)c1cn(C)nc1n2-c1ccc(C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H16F3N5O2S/c1-24-10-13-16-14(8-9-15(22-16)25(2)29(3,27)28)26(17(13)23-24)12-6-4-11(5-7-12)18(19,20)21/h4-10H,1-3H3
InChIKeyOGVNDRKGESEKJN-UHFFFAOYSA-N
XLogP3.33
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide with MolForge

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Related Compounds

4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
CID 157037619
2-methyl-7-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole
CID 157038056
N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide
CID 157037163
N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide
CID 157037222
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid
CID 157037680
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037365
N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide
CID 170267537
3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037088
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838335
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxamide
CID 157037796

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide (CID 157037848) is N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide is CN(c1ccc2c(n1)c1cn(C)nc1n2-c1ccc(C(F)(F)F)cc1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide?
The InChIKey is OGVNDRKGESEKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-24-10-13-16-14(8-9-15(22-16)25(2)29(3,27)28)26(17(13)23-24)12-6-4-11(5-7-12)18(19,20)21/h4-10H,1-3H3.
What are the key properties of N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide?
N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide has a molecular weight of 423.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide is sourced from PubChem (CID 157037848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).