(2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C36H38N8O4S2 — CID 54672015

IUPAC(2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccc(-c5nnn6c5CN(S(=O)(=O)c5ccc(C)cc5)[C@H]5CCC[C@@H]56)cc4)nnn3[C@@H]3CCC[C@H]32)cc1
InChIInChI=1S/C36H38N8O4S2/c1-23-9-17-27(18-10-23)49(45,46)41-21-33-35(37-39-43(33)31-7-3-5-29(31)41)25-13-15-26(16-14-25)36-34-22-42(30-6-4-8-32(30)44(34)40-38-36)50(47,48)28-19-11-24(2)12-20-28/h9-20,29-32H,3-8,21-22H2,1-2H3/t29-,30+,31-,32+
InChIKeyBLJMAXGQRSAACA-HRDPQUPSSA-N
MW710.89 g/mol
LogP5.42
Rot. Bonds6

About (2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 54672015) has the molecular formula C36H38N8O4S2 and a molecular weight of 710.89 g/mol. Its IUPAC name is (2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID54672015
Molecular FormulaC36H38N8O4S2
Molecular Weight710.89 g/mol
Exact Mass710.25
IUPAC Name(2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccc(-c5nnn6c5CN(S(=O)(=O)c5ccc(C)cc5)[C@H]5CCC[C@@H]56)cc4)nnn3[C@@H]3CCC[C@H]32)cc1
InChIInChI=1S/C36H38N8O4S2/c1-23-9-17-27(18-10-23)49(45,46)41-21-33-35(37-39-43(33)31-7-3-5-29(31)41)25-13-15-26(16-14-25)36-34-22-42(30-6-4-8-32(30)44(34)40-38-36)50(47,48)28-19-11-24(2)12-20-28/h9-20,29-32H,3-8,21-22H2,1-2H3/t29-,30+,31-,32+
InChIKeyBLJMAXGQRSAACA-HRDPQUPSSA-N
XLogP5.42
TPSA136.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.89
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 54672015) is (2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Cc1ccc(S(=O)(=O)N2Cc3c(-c4ccc(-c5nnn6c5CN(S(=O)(=O)c5ccc(C)cc5)[C@H]5CCC[C@@H]56)cc4)nnn3[C@@H]3CCC[C@H]32)cc1.
What is the InChIKey of (2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is BLJMAXGQRSAACA-HRDPQUPSSA-N. The full InChI is InChI=1S/C36H38N8O4S2/c1-23-9-17-27(18-10-23)49(45,46)41-21-33-35(37-39-43(33)31-7-3-5-29(31)41)25-13-15-26(16-14-25)36-34-22-42(30-6-4-8-32(30)44(34)40-38-36)50(47,48)28-19-11-24(2)12-20-28/h9-20,29-32H,3-8,21-22H2,1-2H3/t29-,30+,31-,32+.
What are the key properties of (2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 710.89 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-7-(4-methylphenyl)sulfonyl-10-[4-[(2R,6R)-7-(4-methylphenyl)sulfonyl-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]phenyl]-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 54672015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).