(2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane

C28H29BrN2O2S2 — CID 102390950

IUPAC(2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CC4CS[C@@H](c5ccc(Br)cc5)N4[C@H]3[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C28H29BrN2O2S2/c1-19-7-13-25(14-8-19)35(32,33)30-17-22-16-24-18-34-28(21-9-11-23(29)12-10-21)31(24)27(22)26(30)15-20-5-3-2-4-6-20/h2-14,22,24,26-28H,15-18H2,1H3/t22-,24?,26+,27-,28+/m1/s1
InChIKeyUSIDPCCZGSBNGU-KASBMFSWSA-N
MW569.59 g/mol
LogP5.88
Rot. Bonds5

About (2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane

(2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane (PubChem CID 102390950) has the molecular formula C28H29BrN2O2S2 and a molecular weight of 569.59 g/mol. Its IUPAC name is (2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane.

Molecular Properties

Compound Name(2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane
PubChem CID102390950
Molecular FormulaC28H29BrN2O2S2
Molecular Weight569.59 g/mol
Exact Mass568.09
IUPAC Name(2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CC4CS[C@@H](c5ccc(Br)cc5)N4[C@H]3[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C28H29BrN2O2S2/c1-19-7-13-25(14-8-19)35(32,33)30-17-22-16-24-18-34-28(21-9-11-23(29)12-10-21)31(24)27(22)26(30)15-20-5-3-2-4-6-20/h2-14,22,24,26-28H,15-18H2,1H3/t22-,24?,26+,27-,28+/m1/s1
InChIKeyUSIDPCCZGSBNGU-KASBMFSWSA-N
XLogP5.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane with MolForge

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Related Compounds

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CID 72501052
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
2,4-bis(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682679
(2S,4aR,7S,8aS)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 51359275
(3aR,6S,6aR)-5-(benzenesulfonyl)-1-(4-bromophenyl)-6-ethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole
CID 139071908
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
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(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
1-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane?
The IUPAC name of (2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane (CID 102390950) is (2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane.
What is the SMILES notation for (2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane?
The canonical SMILES for (2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane is Cc1ccc(S(=O)(=O)N2C[C@H]3CC4CS[C@@H](c5ccc(Br)cc5)N4[C@H]3[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane?
The InChIKey is USIDPCCZGSBNGU-KASBMFSWSA-N. The full InChI is InChI=1S/C28H29BrN2O2S2/c1-19-7-13-25(14-8-19)35(32,33)30-17-22-16-24-18-34-28(21-9-11-23(29)12-10-21)31(24)27(22)26(30)15-20-5-3-2-4-6-20/h2-14,22,24,26-28H,15-18H2,1H3/t22-,24?,26+,27-,28+/m1/s1.
What are the key properties of (2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane?
(2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane has a molecular weight of 569.59 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R,11S)-3-benzyl-11-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-10-thia-1,4-diazatricyclo[6.3.0.02,6]undecane is sourced from PubChem (CID 102390950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).