N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine

C22H24N2O5S — CID 126842712

IUPACN,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCOc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)c(OC)c1OC
InChIInChI=1S/C22H24N2O5S/c1-24(2)16-11-9-14-19-13(16)7-6-8-18(19)30(25,26)23-20(14)15-10-12-17(27-3)22(29-5)21(15)28-4/h6-12,20,23H,1-5H3
InChIKeyCMULYEZYDUFFOB-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.31
Rot. Bonds5

About N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine

N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine (PubChem CID 126842712) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine.

Molecular Properties

Compound NameN,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
PubChem CID126842712
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC NameN,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCOc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)c(OC)c1OC
InChIInChI=1S/C22H24N2O5S/c1-24(2)16-11-9-14-19-13(16)7-6-8-18(19)30(25,26)23-20(14)15-10-12-17(27-3)22(29-5)21(15)28-4/h6-12,20,23H,1-5H3
InChIKeyCMULYEZYDUFFOB-UHFFFAOYSA-N
XLogP3.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine with MolForge

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Related Compounds

N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 25047772
N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 25047773
6-(Dimethylamino)-3-(2'-methoxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7i)
CID 126842707
6-(Dimethylamino)-3-(4'-hydroxy-3'-methoxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7j)
CID 126842708
6-(Dimethylamino)-3-(3'-hydroxy-4'-methoxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7k)
CID 126842709
4,5,14,15,16-Pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
CID 162964712
4-(2,3-Dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3H,3AH,4H,5H,9BH-cyclopenta[C]quinoline-8-sulfonamide
CID 6620812
14,15,16-Trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene
CID 11392715
N-(2-Fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3H,3AH,4H,5H,9BH-cyclopenta[C]quinoline-8-sulfonamide
CID 5322460
(3aR,4R,9bR)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 1208460
(3aS,4S,9bS)-N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 1534008
N-(2-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 3272688

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The IUPAC name of N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine (CID 126842712) is N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine.
What is the SMILES notation for N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The canonical SMILES for N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine is COc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)c(OC)c1OC.
What is the InChIKey of N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The InChIKey is CMULYEZYDUFFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-24(2)16-11-9-14-19-13(16)7-6-8-18(19)30(25,26)23-20(14)15-10-12-17(27-3)22(29-5)21(15)28-4/h6-12,20,23H,1-5H3.
What are the key properties of N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine has a molecular weight of 428.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,2-dioxo-4-(2,3,4-trimethoxyphenyl)-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine is sourced from PubChem (CID 126842712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).