11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene

C20H21N3O3S — CID 53328001

IUPAC11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESCOc1ccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)cc1
InChIInChI=1S/C20H21N3O3S/c1-26-16-5-7-17(8-6-16)27(24,25)23-13-14-11-15-12-21-9-10-22(15)18-3-2-4-19(23)20(14)18/h2-8,13,15,21H,9-12H2,1H3
InChIKeyJWWWFBOCQFFGBA-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.22
Rot. Bonds3

About 11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene

11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (PubChem CID 53328001) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene.

Molecular Properties

Compound Name11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
PubChem CID53328001
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESCOc1ccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)cc1
InChIInChI=1S/C20H21N3O3S/c1-26-16-5-7-17(8-6-16)27(24,25)23-13-14-11-15-12-21-9-10-22(15)18-3-2-4-19(23)20(14)18/h2-8,13,15,21H,9-12H2,1H3
InChIKeyJWWWFBOCQFFGBA-UHFFFAOYSA-N
XLogP2.22
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The IUPAC name of 11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (CID 53328001) is 11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene.
What is the SMILES notation for 11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The canonical SMILES for 11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is COc1ccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The InChIKey is JWWWFBOCQFFGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-26-16-5-7-17(8-6-16)27(24,25)23-13-14-11-15-12-21-9-10-22(15)18-3-2-4-19(23)20(14)18/h2-8,13,15,21H,9-12H2,1H3.
What are the key properties of 11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene has a molecular weight of 383.47 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is sourced from PubChem (CID 53328001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).