7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine

C20H21NO2S — CID 132571395

IUPAC7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine
SMILESCc1ccc(C2=CC=CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H21NO2S/c1-16-7-11-18(12-8-16)20-6-4-3-5-15-21(20)24(22,23)19-13-9-17(2)10-14-19/h3-4,6-14H,5,15H2,1-2H3
InChIKeyTZYCUAJDTQSDDL-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.30
Rot. Bonds3

About 7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine

7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine (PubChem CID 132571395) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine.

Molecular Properties

Compound Name7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine
PubChem CID132571395
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine
SMILESCc1ccc(C2=CC=CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H21NO2S/c1-16-7-11-18(12-8-16)20-6-4-3-5-15-21(20)24(22,23)19-13-9-17(2)10-14-19/h3-4,6-14H,5,15H2,1-2H3
InChIKeyTZYCUAJDTQSDDL-UHFFFAOYSA-N
XLogP4.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine
CID 70871242
(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine
CID 155934670
7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene
CID 177484771
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 101493504
1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6-hexahydroindole
CID 102483049
(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
CID 102048950
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine?
The IUPAC name of 7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine (CID 132571395) is 7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine.
What is the SMILES notation for 7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine?
The canonical SMILES for 7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine is Cc1ccc(C2=CC=CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine?
The InChIKey is TZYCUAJDTQSDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-16-7-11-18(12-8-16)20-6-4-3-5-15-21(20)24(22,23)19-13-9-17(2)10-14-19/h3-4,6-14H,5,15H2,1-2H3.
What are the key properties of 7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine?
7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine has a molecular weight of 339.46 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine is sourced from PubChem (CID 132571395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).