(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine

C31H39N3O6S3 — CID 101249934

IUPAC(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]3CCCC[C@H]3N(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C31H39N3O6S3/c1-24-8-14-27(15-9-24)41(35,36)32-20-22-33(42(37,38)28-16-10-25(2)11-17-28)30-6-4-5-7-31(30)34(23-21-32)43(39,40)29-18-12-26(3)13-19-29/h8-19,30-31H,4-7,20-23H2,1-3H3/t30-,31-/m1/s1
InChIKeyBDDWGKLTHQIOLU-FIRIVFDPSA-N
MW645.87 g/mol
LogP4.31
Rot. Bonds6

About (7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine

(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine (PubChem CID 101249934) has the molecular formula C31H39N3O6S3 and a molecular weight of 645.87 g/mol. Its IUPAC name is (7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine.

Molecular Properties

Compound Name(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
PubChem CID101249934
Molecular FormulaC31H39N3O6S3
Molecular Weight645.87 g/mol
Exact Mass645.20
IUPAC Name(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]3CCCC[C@H]3N(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C31H39N3O6S3/c1-24-8-14-27(15-9-24)41(35,36)32-20-22-33(42(37,38)28-16-10-25(2)11-17-28)30-6-4-5-7-31(30)34(23-21-32)43(39,40)29-18-12-26(3)13-19-29/h8-19,30-31H,4-7,20-23H2,1-3H3/t30-,31-/m1/s1
InChIKeyBDDWGKLTHQIOLU-FIRIVFDPSA-N
XLogP4.31
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.87
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine with MolForge

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Related Compounds

2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
1-(4-methylphenyl)sulfonyl-azacycloundecane
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1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 162402882
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 25472325
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 25472328
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505

Frequently Asked Questions

What is the IUPAC name of (7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine?
The IUPAC name of (7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine (CID 101249934) is (7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine.
What is the SMILES notation for (7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine?
The canonical SMILES for (7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]3CCCC[C@H]3N(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of (7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine?
The InChIKey is BDDWGKLTHQIOLU-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H39N3O6S3/c1-24-8-14-27(15-9-24)41(35,36)32-20-22-33(42(37,38)28-16-10-25(2)11-17-28)30-6-4-5-7-31(30)34(23-21-32)43(39,40)29-18-12-26(3)13-19-29/h8-19,30-31H,4-7,20-23H2,1-3H3/t30-,31-/m1/s1.
What are the key properties of (7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine?
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine has a molecular weight of 645.87 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine is sourced from PubChem (CID 101249934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).