1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine

C19H21NO2S — CID 25193145

IUPAC1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CCC2)cc1
InChIInChI=1S/C19H21NO2S/c1-16-9-11-19(12-10-16)23(21,22)20-14-5-8-18(13-15-20)17-6-3-2-4-7-17/h2-4,6-7,9-13H,5,8,14-15H2,1H3
InChIKeyRUBNEOXAMIOXMS-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.86
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine

1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine (PubChem CID 25193145) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
PubChem CID25193145
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
SMILESCc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CCC2)cc1
InChIInChI=1S/C19H21NO2S/c1-16-9-11-19(12-10-16)23(21,22)20-14-5-8-18(13-15-20)17-6-3-2-4-7-17/h2-4,6-7,9-13H,5,8,14-15H2,1H3
InChIKeyRUBNEOXAMIOXMS-UHFFFAOYSA-N
XLogP3.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532
1-[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]sulfonylazepane
CID 1168486
1-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydropyridin-3-one
CID 102280475
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26877456
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 35327621
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
1-(4-methylphenyl)sulfonyl-4-propan-2-yl-3,6-dihydro-2H-pyridine
CID 134379961
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 8795280

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine (CID 25193145) is 1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine is Cc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine?
The InChIKey is RUBNEOXAMIOXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-16-9-11-19(12-10-16)23(21,22)20-14-5-8-18(13-15-20)17-6-3-2-4-7-17/h2-4,6-7,9-13H,5,8,14-15H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine?
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine has a molecular weight of 327.45 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 25193145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).