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

C30H26BrClN2O5S — CID 129138882

IUPAC(2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H26BrClN2O5S/c1-34(18-19-8-4-2-5-9-19)40(37,38)26-25(20-10-6-3-7-11-20)30(21-12-14-22(31)15-13-21)29(36,28(26)35)27-24(39-30)16-23(32)17-33-27/h2-17,25-26,28,35-36H,18H2,1H3/t25-,26-,28-,29+,30+/m1/s1
InChIKeyRJHVNMNXQHUDJQ-CYRRNJDUSA-N
MW641.97 g/mol
LogP4.96
Rot. Bonds6

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

(2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (PubChem CID 129138882) has the molecular formula C30H26BrClN2O5S and a molecular weight of 641.97 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
PubChem CID129138882
Molecular FormulaC30H26BrClN2O5S
Molecular Weight641.97 g/mol
Exact Mass640.04
IUPAC Name(2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H26BrClN2O5S/c1-34(18-19-8-4-2-5-9-19)40(37,38)26-25(20-10-6-3-7-11-20)30(21-12-14-22(31)15-13-21)29(36,28(26)35)27-24(39-30)16-23(32)17-33-27/h2-17,25-26,28,35-36H,18H2,1H3/t25-,26-,28-,29+,30+/m1/s1
InChIKeyRJHVNMNXQHUDJQ-CYRRNJDUSA-N
XLogP4.96
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.97
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-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 (2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
The IUPAC name of (2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (CID 129138882) is (2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-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 (2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
The canonical SMILES for (2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is CN(Cc1ccccc1)S(=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)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
The InChIKey is RJHVNMNXQHUDJQ-CYRRNJDUSA-N. The full InChI is InChI=1S/C30H26BrClN2O5S/c1-34(18-19-8-4-2-5-9-19)40(37,38)26-25(20-10-6-3-7-11-20)30(21-12-14-22(31)15-13-21)29(36,28(26)35)27-24(39-30)16-23(32)17-33-27/h2-17,25-26,28,35-36H,18H2,1H3/t25-,26-,28-,29+,30+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
(2S,3S,4R,5S,6R)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide has a molecular weight of 641.97 g/mol, XLogP of 4.96, 6 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)-N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is sourced from PubChem (CID 129138882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).