(1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

C29H31BrN2O7S — CID 176968978

IUPAC(1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(=O)NS(=O)(=O)N(C)C)[C@@H](O)[C@@]21C
InChIInChI=1S/C29H31BrN2O7S/c1-28-25-21(38-5)15-20(37-4)16-22(25)39-29(28,18-11-13-19(30)14-12-18)24(17-9-7-6-8-10-17)23(26(28)33)27(34)31-40(35,36)32(2)3/h6-16,23-24,26,33H,1-5H3,(H,31,34)/t23-,24-,26-,28-,29+/m1/s1
InChIKeyAWWZINJFLWCDHC-KFWOPUAOSA-N
MW631.55 g/mol
LogP3.71
Rot. Bonds7

About (1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

(1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (PubChem CID 176968978) has the molecular formula C29H31BrN2O7S and a molecular weight of 631.55 g/mol. Its IUPAC name is (1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
PubChem CID176968978
Molecular FormulaC29H31BrN2O7S
Molecular Weight631.55 g/mol
Exact Mass630.10
IUPAC Name(1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(=O)NS(=O)(=O)N(C)C)[C@@H](O)[C@@]21C
InChIInChI=1S/C29H31BrN2O7S/c1-28-25-21(38-5)15-20(37-4)16-22(25)39-29(28,18-11-13-19(30)14-12-18)24(17-9-7-6-8-10-17)23(26(28)33)27(34)31-40(35,36)32(2)3/h6-16,23-24,26,33H,1-5H3,(H,31,34)/t23-,24-,26-,28-,29+/m1/s1
InChIKeyAWWZINJFLWCDHC-KFWOPUAOSA-N
XLogP3.71
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The IUPAC name of (1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (CID 176968978) is (1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The canonical SMILES for (1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(=O)NS(=O)(=O)N(C)C)[C@@H](O)[C@@]21C.
What is the InChIKey of (1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The InChIKey is AWWZINJFLWCDHC-KFWOPUAOSA-N. The full InChI is InChI=1S/C29H31BrN2O7S/c1-28-25-21(38-5)15-20(37-4)16-22(25)39-29(28,18-11-13-19(30)14-12-18)24(17-9-7-6-8-10-17)23(26(28)33)27(34)31-40(35,36)32(2)3/h6-16,23-24,26,33H,1-5H3,(H,31,34)/t23-,24-,26-,28-,29+/m1/s1.
What are the key properties of (1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
(1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide has a molecular weight of 631.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is sourced from PubChem (CID 176968978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).