11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C17H18N4O3S — CID 90628428

IUPAC11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCOc1cccc(S(=O)(=O)N2CCc3c(cnc4cc(C)nn34)C2)c1
InChIInChI=1S/C17H18N4O3S/c1-12-8-17-18-10-13-11-20(7-6-16(13)21(17)19-12)25(22,23)15-5-3-4-14(9-15)24-2/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyHRGOOAMCRAXKEV-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.79
Rot. Bonds3

About 11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 90628428) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID90628428
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCOc1cccc(S(=O)(=O)N2CCc3c(cnc4cc(C)nn34)C2)c1
InChIInChI=1S/C17H18N4O3S/c1-12-8-17-18-10-13-11-20(7-6-16(13)21(17)19-12)25(22,23)15-5-3-4-14(9-15)24-2/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyHRGOOAMCRAXKEV-UHFFFAOYSA-N
XLogP1.79
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628458
4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628496
11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628477
11-(2-fluorophenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 73168976
11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628469
7-(3-methoxyphenyl)sulfonyl-2-methyl-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine
CID 24732775
7-(3-methoxyphenyl)sulfonyl-3,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine
CID 59490871
11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628474
4-cyclopropylidene-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121187194
ethane;1-(3-methoxyphenyl)sulfonylpiperidin-4-one
CID 143985284
N-(2,3-dimethoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-11-carboxamide
CID 90628412
6-(4-methoxyphenyl)sulfonyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147461

Frequently Asked Questions

What is the IUPAC name of 11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The IUPAC name of 11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 90628428) is 11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.
What is the SMILES notation for 11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The canonical SMILES for 11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is COc1cccc(S(=O)(=O)N2CCc3c(cnc4cc(C)nn34)C2)c1.
What is the InChIKey of 11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is HRGOOAMCRAXKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-12-8-17-18-10-13-11-20(7-6-16(13)21(17)19-12)25(22,23)15-5-3-4-14(9-15)24-2/h3-5,8-10H,6-7,11H2,1-2H3.
What are the key properties of 11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 358.42 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 90628428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).