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

C24H20BrClN2O5S — CID 129139067

IUPAC(2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
SMILESCN(C)S(=O)(=O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H20BrClN2O5S/c1-28(2)34(31,32)20-19(14-6-4-3-5-7-14)24(15-8-10-16(25)11-9-15)23(30,22(20)29)21-18(33-24)12-17(26)13-27-21/h3-13,19-20,30H,1-2H3/t19-,20-,23+,24+/m1/s1
InChIKeyVCXDNAIRTQDYMZ-CHOVIJNXSA-N
MW563.86 g/mol
LogP3.60
Rot. Bonds4

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

(2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (PubChem CID 129139067) has the molecular formula C24H20BrClN2O5S and a molecular weight of 563.86 g/mol. Its IUPAC name is (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide.

Molecular Properties

Compound Name(2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
PubChem CID129139067
Molecular FormulaC24H20BrClN2O5S
Molecular Weight563.86 g/mol
Exact Mass562.00
IUPAC Name(2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
SMILESCN(C)S(=O)(=O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H20BrClN2O5S/c1-28(2)34(31,32)20-19(14-6-4-3-5-7-14)24(15-8-10-16(25)11-9-15)23(30,22(20)29)21-18(33-24)12-17(26)13-27-21/h3-13,19-20,30H,1-2H3/t19-,20-,23+,24+/m1/s1
InChIKeyVCXDNAIRTQDYMZ-CHOVIJNXSA-N
XLogP3.60
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
The IUPAC name of (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (CID 129139067) is (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide.
What is the SMILES notation for (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
The canonical SMILES for (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is CN(C)S(=O)(=O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
The InChIKey is VCXDNAIRTQDYMZ-CHOVIJNXSA-N. The full InChI is InChI=1S/C24H20BrClN2O5S/c1-28(2)34(31,32)20-19(14-6-4-3-5-7-14)24(15-8-10-16(25)11-9-15)23(30,22(20)29)21-18(33-24)12-17(26)13-27-21/h3-13,19-20,30H,1-2H3/t19-,20-,23+,24+/m1/s1.
What are the key properties of (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
(2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide has a molecular weight of 563.86 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2-hydroxy-N,N-dimethyl-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is sourced from PubChem (CID 129139067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).