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

C20H21N3O3S — CID 53327999

IUPAC11-(2-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESCOc1ccccc1S(=O)(=O)n1cc2c3c(cccc31)N1CCNCC1C2
InChIInChI=1S/C20H21N3O3S/c1-26-18-7-2-3-8-19(18)27(24,25)23-13-14-11-15-12-21-9-10-22(15)16-5-4-6-17(23)20(14)16/h2-8,13,15,21H,9-12H2,1H3
InChIKeyNWDBPARGLORFCM-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.22
Rot. Bonds3

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

11-(2-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (PubChem CID 53327999) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 11-(2-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-(2-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
PubChem CID53327999
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name11-(2-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESCOc1ccccc1S(=O)(=O)n1cc2c3c(cccc31)N1CCNCC1C2
InChIInChI=1S/C20H21N3O3S/c1-26-18-7-2-3-8-19(18)27(24,25)23-13-14-11-15-12-21-9-10-22(15)16-5-4-6-17(23)20(14)16/h2-8,13,15,21H,9-12H2,1H3
InChIKeyNWDBPARGLORFCM-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-(2-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-(2-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (CID 53327999) is 11-(2-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-(2-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-(2-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is COc1ccccc1S(=O)(=O)n1cc2c3c(cccc31)N1CCNCC1C2.
What is the InChIKey of 11-(2-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The InChIKey is NWDBPARGLORFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-26-18-7-2-3-8-19(18)27(24,25)23-13-14-11-15-12-21-9-10-22(15)16-5-4-6-17(23)20(14)16/h2-8,13,15,21H,9-12H2,1H3.
What are the key properties of 11-(2-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
11-(2-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-(2-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 53327999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).