4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide

C12H15BrFNO2S — CID 71863179

IUPAC4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCN(Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C12H15BrFNO2S/c13-11-3-2-10(8-12(11)14)9-15-4-1-6-18(16,17)7-5-15/h2-3,8H,1,4-7,9H2
InChIKeyKDHYBTLEMBPGLW-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.21
Rot. Bonds2

About 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide

4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide (PubChem CID 71863179) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide
PubChem CID71863179
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC Name4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCN(Cc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C12H15BrFNO2S/c13-11-3-2-10(8-12(11)14)9-15-4-1-6-18(16,17)7-5-15/h2-3,8H,1,4-7,9H2
InChIKeyKDHYBTLEMBPGLW-UHFFFAOYSA-N
XLogP2.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide 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-(4-Bromophenyl)-3-methylsulfonyl-1,3-thiazolidine
CID 5199339
2-[(4-Bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53245344
2-(4-Bromobenzyl)isothiazolidine 1,1-dioxide
CID 47176171
4-(4-Bromobenzyl)thiomorpholine 1,1-dioxide
CID 52325468
2-[(2-Fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240163
2-[(2-Bromo-5-fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240189
2-[(2-Bromophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240180
1-[(4-Bromo-3-fluorophenyl)methyl]pyrrolidine-3-sulfonamide
CID 71908880
N-[(4-bromo-3-fluorophenyl)methyl]-N-methylpropane-1-sulfonamide
CID 71979168
2-[(5-Bromo-2-fluorophenyl)methyl-ethylamino]ethanesulfonamide
CID 72003278
N-[(4-bromo-3-fluorophenyl)methyl]-N-ethylmethanesulfonamide
CID 72106149
N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine
CID 75408360

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide (CID 71863179) is 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCCN(Cc2ccc(Br)c(F)c2)CC1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide?
The InChIKey is KDHYBTLEMBPGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c13-11-3-2-10(8-12(11)14)9-15-4-1-6-18(16,17)7-5-15/h2-3,8H,1,4-7,9H2.
What are the key properties of 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide?
4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide has a molecular weight of 336.23 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 71863179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).