9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione

C38H38Cl2N4O6S2 — CID 162032381

IUPAC9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione
SMILESO=C1C2CCCC(C(=O)N1c1ccccc1)N2S(=O)(=O)c1ccc(Cl)cc1.O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1CN(c1ccccc1)C2
InChIInChI=1S/C19H17ClN2O4S.C19H21ClN2O2S/c20-13-9-11-15(12-10-13)27(25,26)22-16-7-4-8-17(22)19(24)21(18(16)23)14-5-2-1-3-6-14;20-15-9-11-19(12-10-15)25(23,24)22-17-7-4-8-18(22)14-21(13-17)16-5-2-1-3-6-16/h1-3,5-6,9-12,16-17H,4,7-8H2;1-3,5-6,9-12,17-18H,4,7-8,13-14H2
InChIKeyYWEWDDPPBSEOBS-UHFFFAOYSA-N
MW781.78 g/mol
LogP6.60
Rot. Bonds6

About 9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione

9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione (PubChem CID 162032381) has the molecular formula C38H38Cl2N4O6S2 and a molecular weight of 781.78 g/mol. Its IUPAC name is 9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione.

Molecular Properties

Compound Name9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione
PubChem CID162032381
Molecular FormulaC38H38Cl2N4O6S2
Molecular Weight781.78 g/mol
Exact Mass780.16
IUPAC Name9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione
SMILESO=C1C2CCCC(C(=O)N1c1ccccc1)N2S(=O)(=O)c1ccc(Cl)cc1.O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1CN(c1ccccc1)C2
InChIInChI=1S/C19H17ClN2O4S.C19H21ClN2O2S/c20-13-9-11-15(12-10-13)27(25,26)22-16-7-4-8-17(22)19(24)21(18(16)23)14-5-2-1-3-6-14;20-15-9-11-19(12-10-15)25(23,24)22-17-7-4-8-18(22)14-21(13-17)16-5-2-1-3-6-16/h1-3,5-6,9-12,16-17H,4,7-8H2;1-3,5-6,9-12,17-18H,4,7-8,13-14H2
InChIKeyYWEWDDPPBSEOBS-UHFFFAOYSA-N
XLogP6.60
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.78
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione?
The IUPAC name of 9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione (CID 162032381) is 9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione.
What is the SMILES notation for 9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione?
The canonical SMILES for 9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione is O=C1C2CCCC(C(=O)N1c1ccccc1)N2S(=O)(=O)c1ccc(Cl)cc1.O=S(=O)(c1ccc(Cl)cc1)N1C2CCCC1CN(c1ccccc1)C2.
What is the InChIKey of 9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione?
The InChIKey is YWEWDDPPBSEOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S.C19H21ClN2O2S/c20-13-9-11-15(12-10-13)27(25,26)22-16-7-4-8-17(22)19(24)21(18(16)23)14-5-2-1-3-6-14;20-15-9-11-19(12-10-15)25(23,24)22-17-7-4-8-18(22)14-21(13-17)16-5-2-1-3-6-16/h1-3,5-6,9-12,16-17H,4,7-8H2;1-3,5-6,9-12,17-18H,4,7-8,13-14H2.
What are the key properties of 9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione?
9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione has a molecular weight of 781.78 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione is sourced from PubChem (CID 162032381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).