4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine

C14H19NO2S — CID 67224813

IUPAC4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
SMILESCC1=CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H19NO2S/c1-12-4-3-10-15(11-9-12)18(16,17)14-7-5-13(2)6-8-14/h4-8H,3,9-11H2,1-2H3
InChIKeyMGIHWOFRXDPUBD-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.73
Rot. Bonds2

About 4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine

4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine (PubChem CID 67224813) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
PubChem CID67224813
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
SMILESCC1=CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C14H19NO2S/c1-12-4-3-10-15(11-9-12)18(16,17)14-7-5-13(2)6-8-14/h4-8H,3,9-11H2,1-2H3
InChIKeyMGIHWOFRXDPUBD-UHFFFAOYSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-ethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 44723360
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 25111305
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-(4-methylphenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 22772839

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine (CID 67224813) is 4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine is CC1=CCCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine?
The InChIKey is MGIHWOFRXDPUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-12-4-3-10-15(11-9-12)18(16,17)14-7-5-13(2)6-8-14/h4-8H,3,9-11H2,1-2H3.
What are the key properties of 4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine?
4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine has a molecular weight of 265.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 67224813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).