(1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one

C18H21NO3S — CID 101368613

IUPAC(1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one
SMILESCC(=O)/C=C1\CCC2CCN(S(=O)(=O)c3ccc(C)cc3)C=C12
InChIInChI=1S/C18H21NO3S/c1-13-3-7-17(8-4-13)23(21,22)19-10-9-15-5-6-16(11-14(2)20)18(15)12-19/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3/b16-11+
InChIKeyQOLMVVMIINAFEY-LFIBNONCSA-N
MW331.44 g/mol
LogP3.20
Rot. Bonds3

About (1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one

(1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one (PubChem CID 101368613) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one.

Molecular Properties

Compound Name(1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one
PubChem CID101368613
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one
SMILESCC(=O)/C=C1\CCC2CCN(S(=O)(=O)c3ccc(C)cc3)C=C12
InChIInChI=1S/C18H21NO3S/c1-13-3-7-17(8-4-13)23(21,22)19-10-9-15-5-6-16(11-14(2)20)18(15)12-19/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3/b16-11+
InChIKeyQOLMVVMIINAFEY-LFIBNONCSA-N
XLogP3.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]azetidin-2-ylidene]propan-2-one
CID 134934633
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal
CID 101118694
5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole
CID 132849999
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium
CID 44826218
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
CID 101424960
2-methyl-1-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrazin-1-yl]propan-1-one
CID 71601002
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one?
The IUPAC name of (1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one (CID 101368613) is (1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one.
What is the SMILES notation for (1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one?
The canonical SMILES for (1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one is CC(=O)/C=C1\CCC2CCN(S(=O)(=O)c3ccc(C)cc3)C=C12.
What is the InChIKey of (1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one?
The InChIKey is QOLMVVMIINAFEY-LFIBNONCSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13-3-7-17(8-4-13)23(21,22)19-10-9-15-5-6-16(11-14(2)20)18(15)12-19/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3/b16-11+.
What are the key properties of (1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one?
(1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one has a molecular weight of 331.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2-(4-methylphenyl)sulfonyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyridin-7-ylidene]propan-2-one is sourced from PubChem (CID 101368613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).