4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane

C14H20BrNO2S2 — CID 107458002

IUPAC4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(S(=O)(=O)c2ccc(CBr)cc2)CCS1
InChIInChI=1S/C14H20BrNO2S2/c1-14(2)7-8-16(9-10-19-14)20(17,18)13-5-3-12(11-15)4-6-13/h3-6H,7-11H2,1-2H3
InChIKeyLGKAPGHCHPCDRQ-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.49
Rot. Bonds3

About 4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane

4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane (PubChem CID 107458002) has the molecular formula C14H20BrNO2S2 and a molecular weight of 378.36 g/mol. Its IUPAC name is 4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane
PubChem CID107458002
Molecular FormulaC14H20BrNO2S2
Molecular Weight378.36 g/mol
Exact Mass377.01
IUPAC Name4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(S(=O)(=O)c2ccc(CBr)cc2)CCS1
InChIInChI=1S/C14H20BrNO2S2/c1-14(2)7-8-16(9-10-19-14)20(17,18)13-5-3-12(11-15)4-6-13/h3-6H,7-11H2,1-2H3
InChIKeyLGKAPGHCHPCDRQ-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
CID 107457241
1-[4-(bromomethyl)phenyl]sulfonyl-4,4-dimethylazepane
CID 65481831
1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 107460054
2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115683063
[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
CID 107459902
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 107453716
4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107459952
8-(4-ethylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
CID 90510709
4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline
CID 107452644
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
CID 107452627
1-[4-[4-(bromomethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]ethanone
CID 65482014
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline
CID 107452666

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane (CID 107458002) is 4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(S(=O)(=O)c2ccc(CBr)cc2)CCS1.
What is the InChIKey of 4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane?
The InChIKey is LGKAPGHCHPCDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S2/c1-14(2)7-8-16(9-10-19-14)20(17,18)13-5-3-12(11-15)4-6-13/h3-6H,7-11H2,1-2H3.
What are the key properties of 4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane?
4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane has a molecular weight of 378.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107458002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).