1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine

C20H23NO2S — CID 25193006

IUPAC1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
SMILESCCc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H23NO2S/c1-2-17-10-12-20(13-11-17)24(22,23)21-15-6-9-19(14-16-21)18-7-4-3-5-8-18/h3-5,7-13H,2,6,14-16H2,1H3
InChIKeyNXQBBXTUSQENCG-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.12
Rot. Bonds4

About 1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine

1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine (PubChem CID 25193006) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
PubChem CID25193006
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
SMILESCCc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H23NO2S/c1-2-17-10-12-20(13-11-17)24(22,23)21-15-6-9-19(14-16-21)18-7-4-3-5-8-18/h3-5,7-13H,2,6,14-16H2,1H3
InChIKeyNXQBBXTUSQENCG-UHFFFAOYSA-N
XLogP4.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine (CID 25193006) is 1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine is CCc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The InChIKey is NXQBBXTUSQENCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-2-17-10-12-20(13-11-17)24(22,23)21-15-6-9-19(14-16-21)18-7-4-3-5-8-18/h3-5,7-13H,2,6,14-16H2,1H3.
What are the key properties of 1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine has a molecular weight of 341.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 25193006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).