(1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene

C21H23ClN2O2S — CID 177484671

IUPAC(1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene
SMILESCN1c2ccccc2[C@]23CCCC[C@]12N(S(=O)(=O)c1ccc(Cl)cc1)CC3
InChIInChI=1S/C21H23ClN2O2S/c1-23-19-7-3-2-6-18(19)20-12-4-5-13-21(20,23)24(15-14-20)27(25,26)17-10-8-16(22)9-11-17/h2-3,6-11H,4-5,12-15H2,1H3/t20-,21-/m1/s1
InChIKeyAAMRKPMJZIQWBU-NHCUHLMSSA-N
MW402.95 g/mol
LogP4.39
Rot. Bonds2

About (1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene

(1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene (PubChem CID 177484671) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is (1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene
PubChem CID177484671
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name(1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene
SMILESCN1c2ccccc2[C@]23CCCC[C@]12N(S(=O)(=O)c1ccc(Cl)cc1)CC3
InChIInChI=1S/C21H23ClN2O2S/c1-23-19-7-3-2-6-18(19)20-12-4-5-13-21(20,23)24(15-14-20)27(25,26)17-10-8-16(22)9-11-17/h2-3,6-11H,4-5,12-15H2,1H3/t20-,21-/m1/s1
InChIKeyAAMRKPMJZIQWBU-NHCUHLMSSA-N
XLogP4.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene?
The IUPAC name of (1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene (CID 177484671) is (1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene.
What is the SMILES notation for (1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene?
The canonical SMILES for (1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene is CN1c2ccccc2[C@]23CCCC[C@]12N(S(=O)(=O)c1ccc(Cl)cc1)CC3.
What is the InChIKey of (1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene?
The InChIKey is AAMRKPMJZIQWBU-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-23-19-7-3-2-6-18(19)20-12-4-5-13-21(20,23)24(15-14-20)27(25,26)17-10-8-16(22)9-11-17/h2-3,6-11H,4-5,12-15H2,1H3/t20-,21-/m1/s1.
What are the key properties of (1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene?
(1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene has a molecular weight of 402.95 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-16-(4-chlorophenyl)sulfonyl-8-methyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene is sourced from PubChem (CID 177484671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).