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

C22H27NO2S — CID 25193008

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H27NO2S/c1-22(2,3)20-11-13-21(14-12-20)26(24,25)23-16-7-10-19(15-17-23)18-8-5-4-6-9-18/h4-6,8-14H,7,15-17H2,1-3H3
InChIKeyKEQYWPGTTSGRPO-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.85
Rot. Bonds3

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

1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine (PubChem CID 25193008) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
PubChem CID25193008
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H27NO2S/c1-22(2,3)20-11-13-21(14-12-20)26(24,25)23-16-7-10-19(15-17-23)18-8-5-4-6-9-18/h4-6,8-14H,7,15-17H2,1-3H3
InChIKeyKEQYWPGTTSGRPO-UHFFFAOYSA-N
XLogP4.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine (CID 25193008) is 1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine is CC(C)(C)c1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The InChIKey is KEQYWPGTTSGRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-22(2,3)20-11-13-21(14-12-20)26(24,25)23-16-7-10-19(15-17-23)18-8-5-4-6-9-18/h4-6,8-14H,7,15-17H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine has a molecular weight of 369.53 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 25193008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).