(1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C22H19BrN2O4S — CID 11271722

IUPAC(1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(Br)cc6)C(=O)[C@@H]45)[C@@H]32)cc1
InChIInChI=1S/C22H19BrN2O4S/c1-11-2-8-14(9-3-11)30(28,29)25-19-15-10-16(20(19)25)18-17(15)21(26)24(22(18)27)13-6-4-12(23)5-7-13/h2-9,15-20H,10H2,1H3/t15-,16+,17-,18+,19+,20-,25?
InChIKeyWNJBQSGNPAWYED-NXJORQPOSA-N
MW487.38 g/mol
LogP2.95
Rot. Bonds3

About (1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

(1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 11271722) has the molecular formula C22H19BrN2O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is (1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID11271722
Molecular FormulaC22H19BrN2O4S
Molecular Weight487.38 g/mol
Exact Mass486.02
IUPAC Name(1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(Br)cc6)C(=O)[C@@H]45)[C@@H]32)cc1
InChIInChI=1S/C22H19BrN2O4S/c1-11-2-8-14(9-3-11)30(28,29)25-19-15-10-16(20(19)25)18-17(15)21(26)24(22(18)27)13-6-4-12(23)5-7-13/h2-9,15-20H,10H2,1H3/t15-,16+,17-,18+,19+,20-,25?
InChIKeyWNJBQSGNPAWYED-NXJORQPOSA-N
XLogP2.95
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione with MolForge

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Related Compounds

(1R,2R,6S,7S,8R,10S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11407172
(1R,2R,6S,7S,8R,10S)-4-(3,4-dichlorophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11225317
(1R,2R,6S,7S,8R,10S)-4-(3-ethylphenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11373966
(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98210816
11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 58445538
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6567237
(1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 124806128
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 11271722) is (1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is Cc1ccc(S(=O)(=O)N2[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(Br)cc6)C(=O)[C@@H]45)[C@@H]32)cc1.
What is the InChIKey of (1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is WNJBQSGNPAWYED-NXJORQPOSA-N. The full InChI is InChI=1S/C22H19BrN2O4S/c1-11-2-8-14(9-3-11)30(28,29)25-19-15-10-16(20(19)25)18-17(15)21(26)24(22(18)27)13-6-4-12(23)5-7-13/h2-9,15-20H,10H2,1H3/t15-,16+,17-,18+,19+,20-,25?.
What are the key properties of (1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
(1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 487.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 11271722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).