(1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one

C24H28N2O5S2 — CID 11363811

IUPAC(1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@@H]4N(S(=O)(=O)c5ccc(C)cc5)CC[C@]34C2)cc1
InChIInChI=1S/C24H28N2O5S2/c1-17-3-7-20(8-4-17)32(28,29)25-13-11-19-15-22(27)23-24(19,16-25)12-14-26(23)33(30,31)21-9-5-18(2)6-10-21/h3-10,19,23H,11-16H2,1-2H3/t19-,23-,24-/m0/s1
InChIKeyHRMVPMKSOUNYQR-IGKWTDBASA-N
MW488.63 g/mol
LogP2.74
Rot. Bonds4

About (1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one

(1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one (PubChem CID 11363811) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is (1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one.

Molecular Properties

Compound Name(1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one
PubChem CID11363811
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Name(1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@@H]4N(S(=O)(=O)c5ccc(C)cc5)CC[C@]34C2)cc1
InChIInChI=1S/C24H28N2O5S2/c1-17-3-7-20(8-4-17)32(28,29)25-13-11-19-15-22(27)23-24(19,16-25)12-14-26(23)33(30,31)21-9-5-18(2)6-10-21/h3-10,19,23H,11-16H2,1-2H3/t19-,23-,24-/m0/s1
InChIKeyHRMVPMKSOUNYQR-IGKWTDBASA-N
XLogP2.74
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
CID 134954862
(1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one
CID 134955033
(3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 154710349
(3aR,5aS,9aS)-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-3a,4,5,5a,6,9-hexahydro-2H-indeno[1,7a-b]pyrrol-1-one
CID 102478668
(3aS,5aR,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-cyclopenta[c]indol-2-one
CID 10065429
(3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one
CID 11173894
tert-butyl (1R,5R,8S)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate
CID 11259086
tert-butyl (1R,5R,8R)-11-(4-methylphenyl)sulfonyl-6-oxo-4,11-diazatricyclo[6.4.0.01,5]dodecane-4-carboxylate
CID 11464686
N-[[(1R,4R,9R,11S)-9-acetyl-3-azatricyclo[5.3.1.04,11]undec-7-en-3-yl]-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-4-methylbenzenesulfonamide
CID 102140014

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one?
The IUPAC name of (1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one (CID 11363811) is (1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one.
What is the SMILES notation for (1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one?
The canonical SMILES for (1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one is Cc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@@H]4N(S(=O)(=O)c5ccc(C)cc5)CC[C@]34C2)cc1.
What is the InChIKey of (1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one?
The InChIKey is HRMVPMKSOUNYQR-IGKWTDBASA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-17-3-7-20(8-4-17)32(28,29)25-13-11-19-15-22(27)23-24(19,16-25)12-14-26(23)33(30,31)21-9-5-18(2)6-10-21/h3-10,19,23H,11-16H2,1-2H3/t19-,23-,24-/m0/s1.
What are the key properties of (1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one?
(1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one has a molecular weight of 488.63 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S)-4,11-bis-(4-methylphenyl)sulfonyl-4,11-diazatricyclo[6.4.0.01,5]dodecan-6-one is sourced from PubChem (CID 11363811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).