1-[4-(benzenesulfonyl)phenyl]azepane

C18H21NO2S — CID 750128

IUPAC1-[4-(benzenesulfonyl)phenyl]azepane
SMILESO=S(=O)(c1ccccc1)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C18H21NO2S/c20-22(21,17-8-4-3-5-9-17)18-12-10-16(11-13-18)19-14-6-1-2-7-15-19/h3-5,8-13H,1-2,6-7,14-15H2
InChIKeyUURYGQBHOAMMCP-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.90
Rot. Bonds3

About 1-[4-(benzenesulfonyl)phenyl]azepane

1-[4-(benzenesulfonyl)phenyl]azepane (PubChem CID 750128) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]azepane.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]azepane
PubChem CID750128
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name1-[4-(benzenesulfonyl)phenyl]azepane
SMILESO=S(=O)(c1ccccc1)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C18H21NO2S/c20-22(21,17-8-4-3-5-9-17)18-12-10-16(11-13-18)19-14-6-1-2-7-15-19/h3-5,8-13H,1-2,6-7,14-15H2
InChIKeyUURYGQBHOAMMCP-UHFFFAOYSA-N
XLogP3.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Benzenesulfonylphenyl)piperazine
CID 5113605
Phenyltrimethylammonium benzenesulfonate
CID 85279
4-[4-(Phenylsulfonyl)phenyl]morpholine
CID 726898
1-(4-((Trifluoromethyl)sulfonyl)phenyl)pyrrolidine
CID 2190063
4-[4-(Methylamino)phenyl]sulfonylaniline
CID 504062
2-(benzenesulfonyl)-N,N-dimethylaniline
CID 54238415
4-[(4-Aminophenyl)sulfonyl]-n-propylaniline
CID 223181
4,4'-Sulfonylbis(N,N-dimethylbenzenamine)
CID 161785
4,4'-Thiobis(N,N-dimethylbenzenamine)
CID 202967
Benzenesulfonic acid, 4-[2-[4-(diethylamino)phenyl]diazenyl]-, sodium salt (1:1)
CID 23676309
Ethyl orange
CID 23678401
4-[4-(Ethylamino)phenyl]sulfonylaniline
CID 284730

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]azepane?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]azepane (CID 750128) is 1-[4-(benzenesulfonyl)phenyl]azepane.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]azepane?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]azepane is O=S(=O)(c1ccccc1)c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]azepane?
The InChIKey is UURYGQBHOAMMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c20-22(21,17-8-4-3-5-9-17)18-12-10-16(11-13-18)19-14-6-1-2-7-15-19/h3-5,8-13H,1-2,6-7,14-15H2.
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]azepane?
1-[4-(benzenesulfonyl)phenyl]azepane has a molecular weight of 315.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]azepane is sourced from PubChem (CID 750128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).