(3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine

C25H25BrN2O2S — CID 54672827

IUPAC(3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
SMILESO=S(=O)(c1ccccc1Br)N1Cc2ccccc2[C@@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C25H25BrN2O2S/c26-24-12-6-7-13-25(24)31(29,30)28-16-20-10-4-5-11-22(20)23-18-27(15-21(23)17-28)14-19-8-2-1-3-9-19/h1-13,21,23H,14-18H2/t21-,23+/m0/s1
InChIKeyYGACHEZKFDQFJZ-JTHBVZDNSA-N
MW497.46 g/mol
LogP4.87
Rot. Bonds4

About (3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine

(3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine (PubChem CID 54672827) has the molecular formula C25H25BrN2O2S and a molecular weight of 497.46 g/mol. Its IUPAC name is (3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine.

Molecular Properties

Compound Name(3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
PubChem CID54672827
Molecular FormulaC25H25BrN2O2S
Molecular Weight497.46 g/mol
Exact Mass496.08
IUPAC Name(3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
SMILESO=S(=O)(c1ccccc1Br)N1Cc2ccccc2[C@@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C25H25BrN2O2S/c26-24-12-6-7-13-25(24)31(29,30)28-16-20-10-4-5-11-22(20)23-18-27(15-21(23)17-28)14-19-8-2-1-3-9-19/h1-13,21,23H,14-18H2/t21-,23+/m0/s1
InChIKeyYGACHEZKFDQFJZ-JTHBVZDNSA-N
XLogP4.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
CID 66821476
(3aS,10bR)-2-[(4-fluorophenyl)methyl]-5-(3-fluorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
CID 66820975
1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 3819879
(3aR,10bS)-5-(3-fluorophenyl)sulfonyl-2-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
CID 66821278
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
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(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821521
N-(1-benzylpyrrolidin-3-yl)-2-bromobenzenesulfonamide
CID 5147376
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Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The IUPAC name of (3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine (CID 54672827) is (3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine.
What is the SMILES notation for (3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The canonical SMILES for (3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine is O=S(=O)(c1ccccc1Br)N1Cc2ccccc2[C@@H]2CN(Cc3ccccc3)C[C@H]2C1.
What is the InChIKey of (3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The InChIKey is YGACHEZKFDQFJZ-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H25BrN2O2S/c26-24-12-6-7-13-25(24)31(29,30)28-16-20-10-4-5-11-22(20)23-18-27(15-21(23)17-28)14-19-8-2-1-3-9-19/h1-13,21,23H,14-18H2/t21-,23+/m0/s1.
What are the key properties of (3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
(3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine has a molecular weight of 497.46 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-2-benzyl-5-(2-bromophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine is sourced from PubChem (CID 54672827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).