(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

C43H50N4O8S4 — CID 124870685

IUPAC(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H](Cc3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C43H50N4O8S4/c1-34-10-18-40(19-11-34)56(48,49)44-26-27-45(57(50,51)41-20-12-35(2)13-21-41)30-31-47(59(54,55)43-24-16-37(4)17-25-43)39(32-38-8-6-5-7-9-38)33-46(29-28-44)58(52,53)42-22-14-36(3)15-23-42/h5-25,39H,26-33H2,1-4H3/t39-/m0/s1
InChIKeySTNZNCWQNMGRIM-KDXMTYKHSA-N
MW879.16 g/mol
LogP5.61
Rot. Bonds10

About (2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane (PubChem CID 124870685) has the molecular formula C43H50N4O8S4 and a molecular weight of 879.16 g/mol. Its IUPAC name is (2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
PubChem CID124870685
Molecular FormulaC43H50N4O8S4
Molecular Weight879.16 g/mol
Exact Mass878.25
IUPAC Name(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H](Cc3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C43H50N4O8S4/c1-34-10-18-40(19-11-34)56(48,49)44-26-27-45(57(50,51)41-20-12-35(2)13-21-41)30-31-47(59(54,55)43-24-16-37(4)17-25-43)39(32-38-8-6-5-7-9-38)33-46(29-28-44)58(52,53)42-22-14-36(3)15-23-42/h5-25,39H,26-33H2,1-4H3/t39-/m0/s1
InChIKeySTNZNCWQNMGRIM-KDXMTYKHSA-N
XLogP5.61
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.16
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane with MolForge

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Related Compounds

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CID 67665365
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CID 146745624
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319
(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
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
(3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one
CID 177422479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?
The IUPAC name of (2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane (CID 124870685) is (2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for (2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for (2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H](Cc3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of (2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?
The InChIKey is STNZNCWQNMGRIM-KDXMTYKHSA-N. The full InChI is InChI=1S/C43H50N4O8S4/c1-34-10-18-40(19-11-34)56(48,49)44-26-27-45(57(50,51)41-20-12-35(2)13-21-41)30-31-47(59(54,55)43-24-16-37(4)17-25-43)39(32-38-8-6-5-7-9-38)33-46(29-28-44)58(52,53)42-22-14-36(3)15-23-42/h5-25,39H,26-33H2,1-4H3/t39-/m0/s1.
What are the key properties of (2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane has a molecular weight of 879.16 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 124870685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).