16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene

C18H17ClN4O2S — CID 59679490

IUPAC16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cnc3ccnn3c1C2
InChIInChI=1S/C18H17ClN4O2S/c19-12-4-6-14(7-5-12)26(24,25)23-13-2-1-3-16(23)15-11-20-18-8-9-21-22(18)17(15)10-13/h4-9,11,13,16H,1-3,10H2
InChIKeyZYKKQEPLTSBOTM-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.22
Rot. Bonds2

About 16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene

16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene (PubChem CID 59679490) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene
PubChem CID59679490
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cnc3ccnn3c1C2
InChIInChI=1S/C18H17ClN4O2S/c19-12-4-6-14(7-5-12)26(24,25)23-13-2-1-3-16(23)15-11-20-18-8-9-21-22(18)17(15)10-13/h4-9,11,13,16H,1-3,10H2
InChIKeyZYKKQEPLTSBOTM-UHFFFAOYSA-N
XLogP3.22
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene?
The IUPAC name of 16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene (CID 59679490) is 16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for 16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene?
The canonical SMILES for 16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene is O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1c1cnc3ccnn3c1C2.
What is the InChIKey of 16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene?
The InChIKey is ZYKKQEPLTSBOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c19-12-4-6-14(7-5-12)26(24,25)23-13-2-1-3-16(23)15-11-20-18-8-9-21-22(18)17(15)10-13/h4-9,11,13,16H,1-3,10H2.
What are the key properties of 16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene?
16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene has a molecular weight of 388.88 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 59679490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).