2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline

C13H19FN2O2S2 — CID 107452666

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline
SMILESCC1(C)CCN(S(=O)(=O)c2cccc(F)c2N)CCS1
InChIInChI=1S/C13H19FN2O2S2/c1-13(2)6-7-16(8-9-19-13)20(17,18)11-5-3-4-10(14)12(11)15/h3-5H,6-9,15H2,1-2H3
InChIKeyIDNUAMCJMSKNHI-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.31
Rot. Bonds2

About 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline (PubChem CID 107452666) has the molecular formula C13H19FN2O2S2 and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline
PubChem CID107452666
Molecular FormulaC13H19FN2O2S2
Molecular Weight318.44 g/mol
Exact Mass318.09
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline
SMILESCC1(C)CCN(S(=O)(=O)c2cccc(F)c2N)CCS1
InChIInChI=1S/C13H19FN2O2S2/c1-13(2)6-7-16(8-9-19-13)20(17,18)11-5-3-4-10(14)12(11)15/h3-5H,6-9,15H2,1-2H3
InChIKeyIDNUAMCJMSKNHI-UHFFFAOYSA-N
XLogP2.31
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline 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-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
[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-fluorophenyl]methanol
CID 107459902
1-(2-amino-3-fluorophenyl)sulfonyl-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317548
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 107453716
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
CID 107457241
4-[2-(chloromethyl)thiophen-3-yl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107459952
1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 107343719
2-[(1,1-dioxo-1,3-thiazolidin-3-yl)sulfonyl]-6-fluoroaniline
CID 89149310
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-6-fluoroaniline
CID 115558804
1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 107460054

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline (CID 107452666) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline is CC1(C)CCN(S(=O)(=O)c2cccc(F)c2N)CCS1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline?
The InChIKey is IDNUAMCJMSKNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S2/c1-13(2)6-7-16(8-9-19-13)20(17,18)11-5-3-4-10(14)12(11)15/h3-5H,6-9,15H2,1-2H3.
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline has a molecular weight of 318.44 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-6-fluoroaniline is sourced from PubChem (CID 107452666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).