1-[4-(4-methylphenyl)phenyl]sulfonylazepane

C19H23NO2S — CID 852205

IUPAC1-[4-(4-methylphenyl)phenyl]sulfonylazepane
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C19H23NO2S/c1-16-6-8-17(9-7-16)18-10-12-19(13-11-18)23(21,22)20-14-4-2-3-5-15-20/h6-13H,2-5,14-15H2,1H3
InChIKeySNNJKUFKIVOEJM-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.23
Rot. Bonds3

About 1-[4-(4-methylphenyl)phenyl]sulfonylazepane

1-[4-(4-methylphenyl)phenyl]sulfonylazepane (PubChem CID 852205) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)phenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)phenyl]sulfonylazepane
PubChem CID852205
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name1-[4-(4-methylphenyl)phenyl]sulfonylazepane
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C19H23NO2S/c1-16-6-8-17(9-7-16)18-10-12-19(13-11-18)23(21,22)20-14-4-2-3-5-15-20/h6-13H,2-5,14-15H2,1H3
InChIKeySNNJKUFKIVOEJM-UHFFFAOYSA-N
XLogP4.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826196
1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane
CID 50875581
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)phenyl]sulfonylazepane?
The IUPAC name of 1-[4-(4-methylphenyl)phenyl]sulfonylazepane (CID 852205) is 1-[4-(4-methylphenyl)phenyl]sulfonylazepane.
What is the SMILES notation for 1-[4-(4-methylphenyl)phenyl]sulfonylazepane?
The canonical SMILES for 1-[4-(4-methylphenyl)phenyl]sulfonylazepane is Cc1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)phenyl]sulfonylazepane?
The InChIKey is SNNJKUFKIVOEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-16-6-8-17(9-7-16)18-10-12-19(13-11-18)23(21,22)20-14-4-2-3-5-15-20/h6-13H,2-5,14-15H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)phenyl]sulfonylazepane?
1-[4-(4-methylphenyl)phenyl]sulfonylazepane has a molecular weight of 329.47 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)phenyl]sulfonylazepane is sourced from PubChem (CID 852205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).