(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine

C15H21NO2S — CID 102048950

IUPAC(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
SMILESCc1ccc(S(=O)(=O)N2CCC/C=C\[C@H](C)C2)cc1
InChIInChI=1S/C15H21NO2S/c1-13-7-9-15(10-8-13)19(17,18)16-11-5-3-4-6-14(2)12-16/h4,6-10,14H,3,5,11-12H2,1-2H3/b6-4-/t14-/m0/s1
InChIKeyYNWVZOWJNDSPCV-SDQPKGBYSA-N
MW279.41 g/mol
LogP2.97
Rot. Bonds2

About (5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine

(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine (PubChem CID 102048950) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is (5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine.

Molecular Properties

Compound Name(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
PubChem CID102048950
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
SMILESCc1ccc(S(=O)(=O)N2CCC/C=C\[C@H](C)C2)cc1
InChIInChI=1S/C15H21NO2S/c1-13-7-9-15(10-8-13)19(17,18)16-11-5-3-4-6-14(2)12-16/h4,6-10,14H,3,5,11-12H2,1-2H3/b6-4-/t14-/m0/s1
InChIKeyYNWVZOWJNDSPCV-SDQPKGBYSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.97
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

(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
3-fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 102167204
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 25472325
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 25472328
1,2-dimethyl-4-(4-methylphenyl)sulfonylpiperazine
CID 110707656
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066

Frequently Asked Questions

What is the IUPAC name of (5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine?
The IUPAC name of (5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine (CID 102048950) is (5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine.
What is the SMILES notation for (5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine?
The canonical SMILES for (5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine is Cc1ccc(S(=O)(=O)N2CCC/C=C\[C@H](C)C2)cc1.
What is the InChIKey of (5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine?
The InChIKey is YNWVZOWJNDSPCV-SDQPKGBYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-13-7-9-15(10-8-13)19(17,18)16-11-5-3-4-6-14(2)12-16/h4,6-10,14H,3,5,11-12H2,1-2H3/b6-4-/t14-/m0/s1.
What are the key properties of (5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine?
(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine has a molecular weight of 279.41 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine is sourced from PubChem (CID 102048950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).