11-(3-methylphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene

C20H21N3O2S — CID 53327974

IUPAC11-(3-methylphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESCc1cccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)c1
InChIInChI=1S/C20H21N3O2S/c1-14-4-2-5-17(10-14)26(24,25)23-13-15-11-16-12-21-8-9-22(16)18-6-3-7-19(23)20(15)18/h2-7,10,13,16,21H,8-9,11-12H2,1H3
InChIKeyMIIIQNSWBUGKEY-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.52
Rot. Bonds2

About 11-(3-methylphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene

11-(3-methylphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (PubChem CID 53327974) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 11-(3-methylphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene.

Molecular Properties

Compound Name11-(3-methylphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
PubChem CID53327974
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name11-(3-methylphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESCc1cccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)c1
InChIInChI=1S/C20H21N3O2S/c1-14-4-2-5-17(10-14)26(24,25)23-13-15-11-16-12-21-8-9-22(16)18-6-3-7-19(23)20(15)18/h2-7,10,13,16,21H,8-9,11-12H2,1H3
InChIKeyMIIIQNSWBUGKEY-UHFFFAOYSA-N
XLogP2.52
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(3-methylphenyl)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-(3-methylphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (CID 53327974) is 11-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is Cc1cccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)c1.
What is the InChIKey of 11-(3-methylphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The InChIKey is MIIIQNSWBUGKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-4-2-5-17(10-14)26(24,25)23-13-15-11-16-12-21-8-9-22(16)18-6-3-7-19(23)20(15)18/h2-7,10,13,16,21H,8-9,11-12H2,1H3.
What are the key properties of 11-(3-methylphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
11-(3-methylphenyl)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 367.47 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylphenyl)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 53327974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).