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

C26H24BrClN2O5S — CID 129138502

IUPAC(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESO=S(=O)([C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1)N1CCCC1
InChIInChI=1S/C26H24BrClN2O5S/c27-18-10-8-17(9-11-18)26-21(16-6-2-1-3-7-16)22(36(33,34)30-12-4-5-13-30)24(31)25(26,32)23-20(35-26)14-19(28)15-29-23/h1-3,6-11,14-15,21-22,24,31-32H,4-5,12-13H2/t21-,22-,24-,25+,26+/m1/s1
InChIKeyQGIHSGKLLHAPEO-YHWRFKMISA-N
MW591.91 g/mol
LogP3.93
Rot. Bonds4

About (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyrrolidin-1-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-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (PubChem CID 129138502) has the molecular formula C26H24BrClN2O5S and a molecular weight of 591.91 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyrrolidin-1-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-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
PubChem CID129138502
Molecular FormulaC26H24BrClN2O5S
Molecular Weight591.91 g/mol
Exact Mass590.03
IUPAC Name(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol
SMILESO=S(=O)([C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1)N1CCCC1
InChIInChI=1S/C26H24BrClN2O5S/c27-18-10-8-17(9-11-18)26-21(16-6-2-1-3-7-16)22(36(33,34)30-12-4-5-13-30)24(31)25(26,32)23-20(35-26)14-19(28)15-29-23/h1-3,6-11,14-15,21-22,24,31-32H,4-5,12-13H2/t21-,22-,24-,25+,26+/m1/s1
InChIKeyQGIHSGKLLHAPEO-YHWRFKMISA-N
XLogP3.93
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.91
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol (CID 129138502) is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is O=S(=O)([C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1)N1CCCC1.
What is the InChIKey of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol?
The InChIKey is QGIHSGKLLHAPEO-YHWRFKMISA-N. The full InChI is InChI=1S/C26H24BrClN2O5S/c27-18-10-8-17(9-11-18)26-21(16-6-2-1-3-7-16)22(36(33,34)30-12-4-5-13-30)24(31)25(26,32)23-20(35-26)14-19(28)15-29-23/h1-3,6-11,14-15,21-22,24,31-32H,4-5,12-13H2/t21-,22-,24-,25+,26+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyrrolidin-1-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-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol has a molecular weight of 591.91 g/mol, XLogP of 3.93, 4 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-5-phenyl-4-pyrrolidin-1-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol is sourced from PubChem (CID 129138502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).