(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol

C27H20BrClN2O5S — CID 129139445

IUPAC(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESO=S(=O)(c1ccccn1)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H20BrClN2O5S/c28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(37(34,35)21-8-4-5-13-30-21)25(32)26(27,33)24-20(36-27)14-19(29)15-31-24/h1-15,22-23,25,32-33H/t22-,23-,25-,26+,27+/m1/s1
InChIKeySSAAIQDZAFNAMQ-LAWNVLIOSA-N
MW599.89 g/mol
LogP4.37
Rot. Bonds4

About (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol

(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (PubChem CID 129139445) has the molecular formula C27H20BrClN2O5S and a molecular weight of 599.89 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
PubChem CID129139445
Molecular FormulaC27H20BrClN2O5S
Molecular Weight599.89 g/mol
Exact Mass598.00
IUPAC Name(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESO=S(=O)(c1ccccn1)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H20BrClN2O5S/c28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(37(34,35)21-8-4-5-13-30-21)25(32)26(27,33)24-20(36-27)14-19(29)15-31-24/h1-15,22-23,25,32-33H/t22-,23-,25-,26+,27+/m1/s1
InChIKeySSAAIQDZAFNAMQ-LAWNVLIOSA-N
XLogP4.37
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.89
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The IUPAC name of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (CID 129139445) is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The canonical SMILES for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is O=S(=O)(c1ccccn1)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The InChIKey is SSAAIQDZAFNAMQ-LAWNVLIOSA-N. The full InChI is InChI=1S/C27H20BrClN2O5S/c28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(37(34,35)21-8-4-5-13-30-21)25(32)26(27,33)24-20(36-27)14-19(29)15-31-24/h1-15,22-23,25,32-33H/t22-,23-,25-,26+,27+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol has a molecular weight of 599.89 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is sourced from PubChem (CID 129139445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).