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

C29H23BrClNO5S — CID 129139304

IUPAC(2S,3S,4R,5S,6R)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESO=S(=O)(Cc1ccccc1)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H23BrClNO5S/c30-21-13-11-20(12-14-21)29-24(19-9-5-2-6-10-19)25(38(35,36)17-18-7-3-1-4-8-18)27(33)28(29,34)26-23(37-29)15-22(31)16-32-26/h1-16,24-25,27,33-34H,17H2/t24-,25-,27-,28+,29+/m1/s1
InChIKeyCZROKGQBYTYDHX-GNKDQBBKSA-N
MW612.93 g/mol
LogP5.11
Rot. Bonds5

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

(2S,3S,4R,5S,6R)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (PubChem CID 129139304) has the molecular formula C29H23BrClNO5S and a molecular weight of 612.93 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-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)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
PubChem CID129139304
Molecular FormulaC29H23BrClNO5S
Molecular Weight612.93 g/mol
Exact Mass611.02
IUPAC Name(2S,3S,4R,5S,6R)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESO=S(=O)(Cc1ccccc1)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H23BrClNO5S/c30-21-13-11-20(12-14-21)29-24(19-9-5-2-6-10-19)25(38(35,36)17-18-7-3-1-4-8-18)27(33)28(29,34)26-23(37-29)15-22(31)16-32-26/h1-16,24-25,27,33-34H,17H2/t24-,25-,27-,28+,29+/m1/s1
InChIKeyCZROKGQBYTYDHX-GNKDQBBKSA-N
XLogP5.11
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.93
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5S,6R)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-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)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-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)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (CID 129139304) is (2S,3S,4R,5S,6R)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-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)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-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)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is O=S(=O)(Cc1ccccc1)[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)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The InChIKey is CZROKGQBYTYDHX-GNKDQBBKSA-N. The full InChI is InChI=1S/C29H23BrClNO5S/c30-21-13-11-20(12-14-21)29-24(19-9-5-2-6-10-19)25(38(35,36)17-18-7-3-1-4-8-18)27(33)28(29,34)26-23(37-29)15-22(31)16-32-26/h1-16,24-25,27,33-34H,17H2/t24-,25-,27-,28+,29+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
(2S,3S,4R,5S,6R)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol has a molecular weight of 612.93 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-4-benzylsulfonyl-6-(4-bromophenyl)-10-chloro-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is sourced from PubChem (CID 129139304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).