4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine

C10H12ClNO3S — CID 63666636

IUPAC4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(CCl)N1CCOc2ccccc2C1
InChIInChI=1S/C10H12ClNO3S/c11-8-16(13,14)12-5-6-15-10-4-2-1-3-9(10)7-12/h1-4H,5-8H2
InChIKeyWSHJWDOIYVRHCD-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.41
Rot. Bonds2

About 4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 63666636) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID63666636
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(CCl)N1CCOc2ccccc2C1
InChIInChI=1S/C10H12ClNO3S/c11-8-16(13,14)12-5-6-15-10-4-2-1-3-9(10)7-12/h1-4H,5-8H2
InChIKeyWSHJWDOIYVRHCD-UHFFFAOYSA-N
XLogP1.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)butanoic acid
CID 61219341
N-ethyl-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide
CID 71984719
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline
CID 61218757
4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870648
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 20969930
4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870627
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one
CID 104787914
5-(chloromethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 63666976
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide
CID 131930702
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847
N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 77054123

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 63666636) is 4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine is O=S(=O)(CCl)N1CCOc2ccccc2C1.
What is the InChIKey of 4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is WSHJWDOIYVRHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c11-8-16(13,14)12-5-6-15-10-4-2-1-3-9(10)7-12/h1-4H,5-8H2.
What are the key properties of 4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 261.73 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethylsulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 63666636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).