(9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C15H21ClN2O2S — CID 124725473

IUPAC(9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(Cc1ccccc1Cl)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C15H21ClN2O2S/c16-15-7-2-1-5-13(15)12-21(19,20)18-10-4-9-17-8-3-6-14(17)11-18/h1-2,5,7,14H,3-4,6,8-12H2/t14-/m0/s1
InChIKeyBEYYQKMBFNTKHP-AWEZNQCLSA-N
MW328.86 g/mol
LogP2.34
Rot. Bonds3

About (9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 124725473) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.86 g/mol. Its IUPAC name is (9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID124725473
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.86 g/mol
Exact Mass328.10
IUPAC Name(9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(Cc1ccccc1Cl)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C15H21ClN2O2S/c16-15-7-2-1-5-13(15)12-21(19,20)18-10-4-9-17-8-3-6-14(17)11-18/h1-2,5,7,14H,3-4,6,8-12H2/t14-/m0/s1
InChIKeyBEYYQKMBFNTKHP-AWEZNQCLSA-N
XLogP2.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 124725473) is (9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is O=S(=O)(Cc1ccccc1Cl)N1CCCN2CCC[C@H]2C1.
What is the InChIKey of (9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is BEYYQKMBFNTKHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c16-15-7-2-1-5-13(15)12-21(19,20)18-10-4-9-17-8-3-6-14(17)11-18/h1-2,5,7,14H,3-4,6,8-12H2/t14-/m0/s1.
What are the key properties of (9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 328.86 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[(2-chlorophenyl)methylsulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 124725473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).