(1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine

C18H19NO2S — CID 134294100

IUPAC(1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine
SMILESC[C@H]1c2ccccc2C=CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H19NO2S/c1-15-18-12-6-5-10-17(18)11-7-13-19(15)22(20,21)14-16-8-3-2-4-9-16/h2-12,15H,13-14H2,1H3/t15-/m0/s1
InChIKeyGBNRHYTYEVJLBV-HNNXBMFYSA-N
MW313.42 g/mol
LogP3.61
Rot. Bonds3

About (1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine

(1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine (PubChem CID 134294100) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine.

Molecular Properties

Compound Name(1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine
PubChem CID134294100
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine
SMILESC[C@H]1c2ccccc2C=CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H19NO2S/c1-15-18-12-6-5-10-17(18)11-7-13-19(15)22(20,21)14-16-8-3-2-4-9-16/h2-12,15H,13-14H2,1H3/t15-/m0/s1
InChIKeyGBNRHYTYEVJLBV-HNNXBMFYSA-N
XLogP3.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine?
The IUPAC name of (1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine (CID 134294100) is (1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine.
What is the SMILES notation for (1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine?
The canonical SMILES for (1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine is C[C@H]1c2ccccc2C=CCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine?
The InChIKey is GBNRHYTYEVJLBV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-15-18-12-6-5-10-17(18)11-7-13-19(15)22(20,21)14-16-8-3-2-4-9-16/h2-12,15H,13-14H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine?
(1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine has a molecular weight of 313.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-benzylsulfonyl-1-methyl-1,3-dihydro-2-benzazepine is sourced from PubChem (CID 134294100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).