7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane

C19H20ClN5O3S — CID 176951876

IUPAC7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane
SMILESCC.COc1ccc(C)c(-c2cc3cnc(S(C)(=O)=O)nc3n3cnnc23)c1Cl
InChIInChI=1S/C17H14ClN5O3S.C2H6/c1-9-4-5-12(26-2)14(18)13(9)11-6-10-7-19-17(27(3,24)25)21-15(10)23-8-20-22-16(11)23;1-2/h4-8H,1-3H3;1-2H3
InChIKeyIEAGHLBYKKZPJM-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.74
Rot. Bonds3

About 7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane

7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane (PubChem CID 176951876) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is 7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane.

Molecular Properties

Compound Name7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane
PubChem CID176951876
Molecular FormulaC19H20ClN5O3S
Molecular Weight433.92 g/mol
Exact Mass433.10
IUPAC Name7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane
SMILESCC.COc1ccc(C)c(-c2cc3cnc(S(C)(=O)=O)nc3n3cnnc23)c1Cl
InChIInChI=1S/C17H14ClN5O3S.C2H6/c1-9-4-5-12(26-2)14(18)13(9)11-6-10-7-19-17(27(3,24)25)21-15(10)23-8-20-22-16(11)23;1-2/h4-8H,1-3H3;1-2H3
InChIKeyIEAGHLBYKKZPJM-UHFFFAOYSA-N
XLogP3.74
TPSA99.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 152946424
6-[3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 169188378
6-(4-methoxyphenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 135382571
6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 10596157
6-(4-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 135382290
potassium;acetonitrile;2-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-1H-pyrido[2,3-d]pyrimidine-2,7-dione;phosphoryl trichloride;hydroxide
CID 160541123
5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 159136168
2,4-dichloro-5-methoxy-3-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)phenol;ethane
CID 160894475
(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 18879949
5-chloro-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonyl chloride
CID 21464365
tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate
CID 158559713
7-(2-methoxyphenyl)-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine
CID 66712321

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane?
The IUPAC name of 7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane (CID 176951876) is 7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane.
What is the SMILES notation for 7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane?
The canonical SMILES for 7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane is CC.COc1ccc(C)c(-c2cc3cnc(S(C)(=O)=O)nc3n3cnnc23)c1Cl.
What is the InChIKey of 7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane?
The InChIKey is IEAGHLBYKKZPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3S.C2H6/c1-9-4-5-12(26-2)14(18)13(9)11-6-10-7-19-17(27(3,24)25)21-15(10)23-8-20-22-16(11)23;1-2/h4-8H,1-3H3;1-2H3.
What are the key properties of 7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane?
7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane has a molecular weight of 433.92 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane is sourced from PubChem (CID 176951876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).