1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane

C12H16BrFN2O2S — CID 113349608

IUPAC1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C12H16BrFN2O2S/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-11(13)12(14)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyNUWQJELGOSFNMC-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.91
Rot. Bonds2

About 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane

1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane (PubChem CID 113349608) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane
PubChem CID113349608
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C12H16BrFN2O2S/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-11(13)12(14)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyNUWQJELGOSFNMC-UHFFFAOYSA-N
XLogP1.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane 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

2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 82843705
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 103697257
1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963513
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350706
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepan-2-one
CID 103697549
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane (CID 113349608) is 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane is CN1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane?
The InChIKey is NUWQJELGOSFNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-11(13)12(14)9-10/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane?
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane has a molecular weight of 351.24 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane is sourced from PubChem (CID 113349608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).