(4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine

C21H31NO2S — CID 134933788

IUPAC(4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine
SMILESCCCCCC/C=C1\CCN(S(=O)(=O)c2ccc(C)cc2)C=CC1C
InChIInChI=1S/C21H31NO2S/c1-4-5-6-7-8-9-20-15-17-22(16-14-19(20)3)25(23,24)21-12-10-18(2)11-13-21/h9-14,16,19H,4-8,15,17H2,1-3H3/b20-9+
InChIKeyVAUICFYCTYMANU-AWQFTUOYSA-N
MW361.55 g/mol
LogP5.44
Rot. Bonds7

About (4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine

(4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine (PubChem CID 134933788) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is (4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine.

Molecular Properties

Compound Name(4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine
PubChem CID134933788
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC Name(4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine
SMILESCCCCCC/C=C1\CCN(S(=O)(=O)c2ccc(C)cc2)C=CC1C
InChIInChI=1S/C21H31NO2S/c1-4-5-6-7-8-9-20-15-17-22(16-14-19(20)3)25(23,24)21-12-10-18(2)11-13-21/h9-14,16,19H,4-8,15,17H2,1-3H3/b20-9+
InChIKeyVAUICFYCTYMANU-AWQFTUOYSA-N
XLogP5.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal
CID 177441169
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
2-hexyl-1-(4-methylphenyl)sulfonylpiperazin-4-ium chloride
CID 11121973
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene
CID 102434478
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-3-prop-2-enyl-2,5-dihydropyrrole
CID 11068432

Frequently Asked Questions

What is the IUPAC name of (4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine?
The IUPAC name of (4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine (CID 134933788) is (4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine.
What is the SMILES notation for (4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine?
The canonical SMILES for (4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine is CCCCCC/C=C1\CCN(S(=O)(=O)c2ccc(C)cc2)C=CC1C.
What is the InChIKey of (4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine?
The InChIKey is VAUICFYCTYMANU-AWQFTUOYSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-4-5-6-7-8-9-20-15-17-22(16-14-19(20)3)25(23,24)21-12-10-18(2)11-13-21/h9-14,16,19H,4-8,15,17H2,1-3H3/b20-9+.
What are the key properties of (4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine?
(4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine has a molecular weight of 361.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine is sourced from PubChem (CID 134933788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).