(3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine

C25H24Cl2N2O2S — CID 66821476

IUPAC(3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
SMILESO=S(=O)(c1cccc(Cl)c1Cl)N1Cc2ccccc2[C@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C25H24Cl2N2O2S/c26-23-11-6-12-24(25(23)27)32(30,31)29-15-19-9-4-5-10-21(19)22-17-28(14-20(22)16-29)13-18-7-2-1-3-8-18/h1-12,20,22H,13-17H2/t20-,22+/m1/s1
InChIKeyXRSICEMDMCSRRR-IRLDBZIGSA-N
MW487.45 g/mol
LogP5.41
Rot. Bonds4

About (3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine

(3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine (PubChem CID 66821476) has the molecular formula C25H24Cl2N2O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is (3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine.

Molecular Properties

Compound Name(3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
PubChem CID66821476
Molecular FormulaC25H24Cl2N2O2S
Molecular Weight487.45 g/mol
Exact Mass486.09
IUPAC Name(3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine
SMILESO=S(=O)(c1cccc(Cl)c1Cl)N1Cc2ccccc2[C@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C25H24Cl2N2O2S/c26-23-11-6-12-24(25(23)27)32(30,31)29-15-19-9-4-5-10-21(19)22-17-28(14-20(22)16-29)13-18-7-2-1-3-8-18/h1-12,20,22H,13-17H2/t20-,22+/m1/s1
InChIKeyXRSICEMDMCSRRR-IRLDBZIGSA-N
XLogP5.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The IUPAC name of (3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine (CID 66821476) is (3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine.
What is the SMILES notation for (3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The canonical SMILES for (3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine is O=S(=O)(c1cccc(Cl)c1Cl)N1Cc2ccccc2[C@H]2CN(Cc3ccccc3)C[C@@H]2C1.
What is the InChIKey of (3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
The InChIKey is XRSICEMDMCSRRR-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H24Cl2N2O2S/c26-23-11-6-12-24(25(23)27)32(30,31)29-15-19-9-4-5-10-21(19)22-17-28(14-20(22)16-29)13-18-7-2-1-3-8-18/h1-12,20,22H,13-17H2/t20-,22+/m1/s1.
What are the key properties of (3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine?
(3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine has a molecular weight of 487.45 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bS)-2-benzyl-5-(2,3-dichlorophenyl)sulfonyl-1,3,3a,4,6,10b-hexahydropyrrolo[3,4-d][2]benzazepine is sourced from PubChem (CID 66821476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).