1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane

C18H19Cl2NO2S — CID 121146241

IUPAC1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C18H19Cl2NO2S/c19-16-9-10-17(20)18(12-16)24(22,23)21-11-5-4-8-15(13-21)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2
InChIKeyQOZLGMMIFHTVFB-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.95
Rot. Bonds3

About 1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane

1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane (PubChem CID 121146241) has the molecular formula C18H19Cl2NO2S and a molecular weight of 384.33 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
PubChem CID121146241
Molecular FormulaC18H19Cl2NO2S
Molecular Weight384.33 g/mol
Exact Mass383.05
IUPAC Name1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C18H19Cl2NO2S/c19-16-9-10-17(20)18(12-16)24(22,23)21-11-5-4-8-15(13-21)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2
InChIKeyQOZLGMMIFHTVFB-UHFFFAOYSA-N
XLogP4.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichlorophenyl)sulfonyl-3-phenylpyrrolidine
CID 2859681
1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane
CID 121146270
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536952
1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
CID 121146240
1-(2,5-dichlorophenyl)sulfonyl-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 2992639
(3S)-N-benzyl-1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 126397995
3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
CID 121146821
4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629650
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
CID 121146863
2-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 100514745

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane?
The IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane (CID 121146241) is 1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane.
What is the SMILES notation for 1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane?
The canonical SMILES for 1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane is O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of 1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane?
The InChIKey is QOZLGMMIFHTVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2S/c19-16-9-10-17(20)18(12-16)24(22,23)21-11-5-4-8-15(13-21)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2.
What are the key properties of 1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane?
1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane has a molecular weight of 384.33 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane is sourced from PubChem (CID 121146241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).