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

C19H18ClN3O2S — CID 53327977

IUPAC11-(2-chlorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESO=S(=O)(c1ccccc1Cl)n1cc2c3c(cccc31)N1CCNCC1C2
InChIInChI=1S/C19H18ClN3O2S/c20-15-4-1-2-7-18(15)26(24,25)23-12-13-10-14-11-21-8-9-22(14)16-5-3-6-17(23)19(13)16/h1-7,12,14,21H,8-11H2
InChIKeyPJALJOKVVODHLM-UHFFFAOYSA-N
MW387.89 g/mol
LogP2.87
Rot. Bonds2

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

11-(2-chlorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (PubChem CID 53327977) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 11-(2-chlorophenyl)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-chlorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
PubChem CID53327977
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name11-(2-chlorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESO=S(=O)(c1ccccc1Cl)n1cc2c3c(cccc31)N1CCNCC1C2
InChIInChI=1S/C19H18ClN3O2S/c20-15-4-1-2-7-18(15)26(24,25)23-12-13-10-14-11-21-8-9-22(14)16-5-3-6-17(23)19(13)16/h1-7,12,14,21H,8-11H2
InChIKeyPJALJOKVVODHLM-UHFFFAOYSA-N
XLogP2.87
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(2-chlorophenyl)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-chlorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (CID 53327977) is 11-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is O=S(=O)(c1ccccc1Cl)n1cc2c3c(cccc31)N1CCNCC1C2.
What is the InChIKey of 11-(2-chlorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The InChIKey is PJALJOKVVODHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c20-15-4-1-2-7-18(15)26(24,25)23-12-13-10-14-11-21-8-9-22(14)16-5-3-6-17(23)19(13)16/h1-7,12,14,21H,8-11H2.
What are the key properties of 11-(2-chlorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
11-(2-chlorophenyl)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 387.89 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-chlorophenyl)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 53327977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).