(1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene

C30H27N3O4S2 — CID 125036725

IUPAC(1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene
SMILESO=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C[C@@H]1[C@@]13[C@H]4C=C[C@@H](C4)[C@]21N=NN3c1ccccc1
InChIInChI=1S/C30H27N3O4S2/c34-38(35,23-12-6-2-7-13-23)27-25-19-26(28(27)39(36,37)24-14-8-3-9-15-24)30-21-17-16-20(18-21)29(25,30)31-32-33(30)22-10-4-1-5-11-22/h1-17,20-21,25-28H,18-19H2/t20-,21-,25+,26-,27+,28-,29-,30-/m0/s1
InChIKeyYJNOMARBDSJKLG-VPGVXAIKSA-N
MW557.70 g/mol
LogP4.89
Rot. Bonds5

About (1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene

(1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene (PubChem CID 125036725) has the molecular formula C30H27N3O4S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene
PubChem CID125036725
Molecular FormulaC30H27N3O4S2
Molecular Weight557.70 g/mol
Exact Mass557.14
IUPAC Name(1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene
SMILESO=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C[C@@H]1[C@@]13[C@H]4C=C[C@@H](C4)[C@]21N=NN3c1ccccc1
InChIInChI=1S/C30H27N3O4S2/c34-38(35,23-12-6-2-7-13-23)27-25-19-26(28(27)39(36,37)24-14-8-3-9-15-24)30-21-17-16-20(18-21)29(25,30)31-32-33(30)22-10-4-1-5-11-22/h1-17,20-21,25-28H,18-19H2/t20-,21-,25+,26-,27+,28-,29-,30-/m0/s1
InChIKeyYJNOMARBDSJKLG-VPGVXAIKSA-N
XLogP4.89
TPSA96.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene with MolForge

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Related Compounds

(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane
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CID 15091932
methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene?
The IUPAC name of (1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene (CID 125036725) is (1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene.
What is the SMILES notation for (1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene?
The canonical SMILES for (1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene is O=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C[C@@H]1[C@@]13[C@H]4C=C[C@@H](C4)[C@]21N=NN3c1ccccc1.
What is the InChIKey of (1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene?
The InChIKey is YJNOMARBDSJKLG-VPGVXAIKSA-N. The full InChI is InChI=1S/C30H27N3O4S2/c34-38(35,23-12-6-2-7-13-23)27-25-19-26(28(27)39(36,37)24-14-8-3-9-15-24)30-21-17-16-20(18-21)29(25,30)31-32-33(30)22-10-4-1-5-11-22/h1-17,20-21,25-28H,18-19H2/t20-,21-,25+,26-,27+,28-,29-,30-/m0/s1.
What are the key properties of (1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene?
(1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene has a molecular weight of 557.70 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R,8S,9R,10S)-8,9-bis(benzenesulfonyl)-13-phenyl-11,12,13-triazapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,11-diene is sourced from PubChem (CID 125036725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).