(2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne

C37H41N3O6S3 — CID 139100412

IUPAC(2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne
SMILESCc1ccc(S(=O)(=O)N2CC#CCN(S(=O)(=O)c3ccc(C)cc3)CC#C[C@@H](C(C)(C)C)N(S(=O)(=O)c3ccc(C)cc3)CC#CC2)cc1
InChIInChI=1S/C37H41N3O6S3/c1-30-13-19-33(20-14-30)47(41,42)38-25-7-8-26-39(48(43,44)34-21-15-31(2)16-22-34)28-11-12-36(37(4,5)6)40(29-10-9-27-38)49(45,46)35-23-17-32(3)18-24-35/h13-24,36H,25-29H2,1-6H3/t36-/m0/s1
InChIKeyCJKLBCYZUUAZIY-BHVANESWSA-N
MW719.95 g/mol
LogP4.42
Rot. Bonds6

About (2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne

(2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne (PubChem CID 139100412) has the molecular formula C37H41N3O6S3 and a molecular weight of 719.95 g/mol. Its IUPAC name is (2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne.

Molecular Properties

Compound Name(2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne
PubChem CID139100412
Molecular FormulaC37H41N3O6S3
Molecular Weight719.95 g/mol
Exact Mass719.22
IUPAC Name(2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne
SMILESCc1ccc(S(=O)(=O)N2CC#CCN(S(=O)(=O)c3ccc(C)cc3)CC#C[C@@H](C(C)(C)C)N(S(=O)(=O)c3ccc(C)cc3)CC#CC2)cc1
InChIInChI=1S/C37H41N3O6S3/c1-30-13-19-33(20-14-30)47(41,42)38-25-7-8-26-39(48(43,44)34-21-15-31(2)16-22-34)28-11-12-36(37(4,5)6)40(29-10-9-27-38)49(45,46)35-23-17-32(3)18-24-35/h13-24,36H,25-29H2,1-6H3/t36-/m0/s1
InChIKeyCJKLBCYZUUAZIY-BHVANESWSA-N
XLogP4.42
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.95
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine
CID 10690177
(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
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one
CID 56933863
4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane
CID 164682665
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988

Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne?
The IUPAC name of (2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne (CID 139100412) is (2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne.
What is the SMILES notation for (2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne?
The canonical SMILES for (2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne is Cc1ccc(S(=O)(=O)N2CC#CCN(S(=O)(=O)c3ccc(C)cc3)CC#C[C@@H](C(C)(C)C)N(S(=O)(=O)c3ccc(C)cc3)CC#CC2)cc1.
What is the InChIKey of (2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne?
The InChIKey is CJKLBCYZUUAZIY-BHVANESWSA-N. The full InChI is InChI=1S/C37H41N3O6S3/c1-30-13-19-33(20-14-30)47(41,42)38-25-7-8-26-39(48(43,44)34-21-15-31(2)16-22-34)28-11-12-36(37(4,5)6)40(29-10-9-27-38)49(45,46)35-23-17-32(3)18-24-35/h13-24,36H,25-29H2,1-6H3/t36-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne?
(2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne has a molecular weight of 719.95 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne is sourced from PubChem (CID 139100412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).