(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene

C27H45NO2S — CID 11396698

IUPAC(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
SMILESCc1ccc(S(=O)(=O)N2CCCCCCCCC/C=C/CCCCCCCCC2)cc1
InChIInChI=1S/C27H45NO2S/c1-26-20-22-27(23-21-26)31(29,30)28-24-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25-28/h2-3,20-23H,4-19,24-25H2,1H3/b3-2+
InChIKeyZVMPGLAMWMDVFL-NSCUHMNNSA-N
MW447.73 g/mol
LogP7.80
Rot. Bonds2

About (11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene

(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene (PubChem CID 11396698) has the molecular formula C27H45NO2S and a molecular weight of 447.73 g/mol. Its IUPAC name is (11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene.

Molecular Properties

Compound Name(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
PubChem CID11396698
Molecular FormulaC27H45NO2S
Molecular Weight447.73 g/mol
Exact Mass447.32
IUPAC Name(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
SMILESCc1ccc(S(=O)(=O)N2CCCCCCCCC/C=C/CCCCCCCCC2)cc1
InChIInChI=1S/C27H45NO2S/c1-26-20-22-27(23-21-26)31(29,30)28-24-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25-28/h2-3,20-23H,4-19,24-25H2,1H3/b3-2+
InChIKeyZVMPGLAMWMDVFL-NSCUHMNNSA-N
XLogP7.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.73
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
CID 102048950
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171355643
(4Z)-2-(4-methylphenyl)sulfonyl-3,6,7,8,9,10-hexahydro-1H-cyclonona[c]pyrrole
CID 102377027
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826196
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899

Frequently Asked Questions

What is the IUPAC name of (11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene?
The IUPAC name of (11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene (CID 11396698) is (11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene.
What is the SMILES notation for (11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene?
The canonical SMILES for (11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene is Cc1ccc(S(=O)(=O)N2CCCCCCCCC/C=C/CCCCCCCCC2)cc1.
What is the InChIKey of (11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene?
The InChIKey is ZVMPGLAMWMDVFL-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H45NO2S/c1-26-20-22-27(23-21-26)31(29,30)28-24-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25-28/h2-3,20-23H,4-19,24-25H2,1H3/b3-2+.
What are the key properties of (11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene?
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene has a molecular weight of 447.73 g/mol, XLogP of 7.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene is sourced from PubChem (CID 11396698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).