2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane

C13H20ClNO2S2 — CID 112748624

IUPAC2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane
SMILESCC(Cl)CC1CCCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H20ClNO2S2/c1-11(14)10-12-6-3-2-4-8-15(12)19(16,17)13-7-5-9-18-13/h5,7,9,11-12H,2-4,6,8,10H2,1H3
InChIKeyVAJBNVAXBQGUII-UHFFFAOYSA-N
MW321.89 g/mol
LogP3.70
Rot. Bonds4

About 2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane

2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane (PubChem CID 112748624) has the molecular formula C13H20ClNO2S2 and a molecular weight of 321.89 g/mol. Its IUPAC name is 2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane.

Molecular Properties

Compound Name2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane
PubChem CID112748624
Molecular FormulaC13H20ClNO2S2
Molecular Weight321.89 g/mol
Exact Mass321.06
IUPAC Name2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane
SMILESCC(Cl)CC1CCCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C13H20ClNO2S2/c1-11(14)10-12-6-3-2-4-8-15(12)19(16,17)13-7-5-9-18-13/h5,7,9,11-12H,2-4,6,8,10H2,1H3
InChIKeyVAJBNVAXBQGUII-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.89
LogP ≤ 53.70
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

(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
1-phenyl-2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)ethanol
CID 71911232
N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]cyclopropanesulfonamide
CID 121084159
N-cyclohexyl-2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]acetamide
CID 26562522
2-propan-2-yl-1-thiophen-2-ylsulfonylpyrrolidine
CID 110728294
(2S)-1-thiophen-2-ylsulfonylpiperidine-2-carbonyl chloride
CID 42281719
N-(2-methylsulfanylphenyl)-2-[(2R)-1-thiophen-2-ylsulfonylpiperidin-2-yl]acetamide
CID 30574331
N-(2,6-dimethylphenyl)-2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]acetamide
CID 30574510
N'-hydroxy-1-thiophen-2-ylsulfonylpiperidine-2-carboximidamide
CID 77041831
2,6-dimethyl-4-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]morpholine
CID 47813945
N-(3,5-dimethylphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)acetamide
CID 16826867
N'-[(4-chlorophenyl)methyl]-N-[2-[(2R)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195608

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane?
The IUPAC name of 2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane (CID 112748624) is 2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane.
What is the SMILES notation for 2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane?
The canonical SMILES for 2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane is CC(Cl)CC1CCCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of 2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane?
The InChIKey is VAJBNVAXBQGUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S2/c1-11(14)10-12-6-3-2-4-8-15(12)19(16,17)13-7-5-9-18-13/h5,7,9,11-12H,2-4,6,8,10H2,1H3.
What are the key properties of 2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane?
2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane has a molecular weight of 321.89 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane is sourced from PubChem (CID 112748624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).