(1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene

C34H37N3O6S3 — CID 102258481

IUPAC(1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene
SMILESCc1ccc(S(=O)(=O)N2CC3=C4CN(S(=O)(=O)c5ccc(C)cc5)CC[C@H]4[C@@H]4CN(S(=O)(=O)c5ccc(C)cc5)CC4=C3C2)cc1
InChIInChI=1S/C34H37N3O6S3/c1-23-4-10-26(11-5-23)44(38,39)35-17-16-29-30(18-35)32-20-37(46(42,43)28-14-8-25(3)9-15-28)22-34(32)33-21-36(19-31(29)33)45(40,41)27-12-6-24(2)7-13-27/h4-15,29,31H,16-22H2,1-3H3/t29-,31+/m1/s1
InChIKeyXOLKIDMFSJZNAT-VEEOACQBSA-N
MW679.89 g/mol
LogP4.25
Rot. Bonds6

About (1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene

(1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene (PubChem CID 102258481) has the molecular formula C34H37N3O6S3 and a molecular weight of 679.89 g/mol. Its IUPAC name is (1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene.

Molecular Properties

Compound Name(1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene
PubChem CID102258481
Molecular FormulaC34H37N3O6S3
Molecular Weight679.89 g/mol
Exact Mass679.18
IUPAC Name(1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene
SMILESCc1ccc(S(=O)(=O)N2CC3=C4CN(S(=O)(=O)c5ccc(C)cc5)CC[C@H]4[C@@H]4CN(S(=O)(=O)c5ccc(C)cc5)CC4=C3C2)cc1
InChIInChI=1S/C34H37N3O6S3/c1-23-4-10-26(11-5-23)44(38,39)35-17-16-29-30(18-35)32-20-37(46(42,43)28-14-8-25(3)9-15-28)22-34(32)33-21-36(19-31(29)33)45(40,41)27-12-6-24(2)7-13-27/h4-15,29,31H,16-22H2,1-3H3/t29-,31+/m1/s1
InChIKeyXOLKIDMFSJZNAT-VEEOACQBSA-N
XLogP4.25
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.89
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 139037679
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene?
The IUPAC name of (1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene (CID 102258481) is (1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene.
What is the SMILES notation for (1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene?
The canonical SMILES for (1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene is Cc1ccc(S(=O)(=O)N2CC3=C4CN(S(=O)(=O)c5ccc(C)cc5)CC[C@H]4[C@@H]4CN(S(=O)(=O)c5ccc(C)cc5)CC4=C3C2)cc1.
What is the InChIKey of (1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene?
The InChIKey is XOLKIDMFSJZNAT-VEEOACQBSA-N. The full InChI is InChI=1S/C34H37N3O6S3/c1-23-4-10-26(11-5-23)44(38,39)35-17-16-29-30(18-35)32-20-37(46(42,43)28-14-8-25(3)9-15-28)22-34(32)33-21-36(19-31(29)33)45(40,41)27-12-6-24(2)7-13-27/h4-15,29,31H,16-22H2,1-3H3/t29-,31+/m1/s1.
What are the key properties of (1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene?
(1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene has a molecular weight of 679.89 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene is sourced from PubChem (CID 102258481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).