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

C23H19BrClNO5S — CID 129139321

IUPAC(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESCS(=O)(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H19BrClNO5S/c1-32(29,30)19-18(13-5-3-2-4-6-13)23(14-7-9-15(24)10-8-14)22(28,21(19)27)20-17(31-23)11-16(25)12-26-20/h2-12,18-19,21,27-28H,1H3/t18-,19-,21-,22+,23+/m1/s1
InChIKeyHPVGRQOGDMSMHO-RVPFZPFESA-N
MW536.83 g/mol
LogP3.54
Rot. Bonds3

About (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-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)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (PubChem CID 129139321) has the molecular formula C23H19BrClNO5S and a molecular weight of 536.83 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-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)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
PubChem CID129139321
Molecular FormulaC23H19BrClNO5S
Molecular Weight536.83 g/mol
Exact Mass534.99
IUPAC Name(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESCS(=O)(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H19BrClNO5S/c1-32(29,30)19-18(13-5-3-2-4-6-13)23(14-7-9-15(24)10-8-14)22(28,21(19)27)20-17(31-23)11-16(25)12-26-20/h2-12,18-19,21,27-28H,1H3/t18-,19-,21-,22+,23+/m1/s1
InChIKeyHPVGRQOGDMSMHO-RVPFZPFESA-N
XLogP3.54
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.83
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-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)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-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)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (CID 129139321) is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-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)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-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)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is CS(=O)(=O)[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-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The InChIKey is HPVGRQOGDMSMHO-RVPFZPFESA-N. The full InChI is InChI=1S/C23H19BrClNO5S/c1-32(29,30)19-18(13-5-3-2-4-6-13)23(14-7-9-15(24)10-8-14)22(28,21(19)27)20-17(31-23)11-16(25)12-26-20/h2-12,18-19,21,27-28H,1H3/t18-,19-,21-,22+,23+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-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)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-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 536.83 g/mol, XLogP of 3.54, 3 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)-6-(4-bromophenyl)-10-chloro-4-methylsulfonyl-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 129139321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).