7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine

C20H27NO2S — CID 91196874

IUPAC7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine
SMILESC=CC1=C(C)C(=C(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H27NO2S/c1-6-18-14-21(13-7-8-20(15(2)3)17(18)5)24(22,23)19-11-9-16(4)10-12-19/h6,9-12H,1,7-8,13-14H2,2-5H3
InChIKeyWBRULAMOTIDRCX-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.62
Rot. Bonds3

About 7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine

7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine (PubChem CID 91196874) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is 7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine.

Molecular Properties

Compound Name7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine
PubChem CID91196874
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Name7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine
SMILESC=CC1=C(C)C(=C(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H27NO2S/c1-6-18-14-21(13-7-8-20(15(2)3)17(18)5)24(22,23)19-11-9-16(4)10-12-19/h6,9-12H,1,7-8,13-14H2,2-5H3
InChIKeyWBRULAMOTIDRCX-UHFFFAOYSA-N
XLogP4.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956
(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hept-3-en-2-one
CID 101369033
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone
CID 7355169
2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine
CID 11771127
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
(1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine
CID 10787364

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine?
The IUPAC name of 7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine (CID 91196874) is 7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine.
What is the SMILES notation for 7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine?
The canonical SMILES for 7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine is C=CC1=C(C)C(=C(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine?
The InChIKey is WBRULAMOTIDRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-6-18-14-21(13-7-8-20(15(2)3)17(18)5)24(22,23)19-11-9-16(4)10-12-19/h6,9-12H,1,7-8,13-14H2,2-5H3.
What are the key properties of 7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine?
7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine has a molecular weight of 345.51 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-6-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylidene-2,3,4,8-tetrahydroazocine is sourced from PubChem (CID 91196874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).