1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one

C22H29NO3S — CID 10862021

IUPAC1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one
SMILESCCCC(=O)/C1=C/CCCCCC2C=C1CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO3S/c1-3-8-22(24)21-10-7-5-4-6-9-19-15-18(21)16-23(19)27(25,26)20-13-11-17(2)12-14-20/h10-15,19H,3-9,16H2,1-2H3/b21-10+
InChIKeyCLTZERLPOVRQTL-UFFVCSGVSA-N
MW387.55 g/mol
LogP4.55
Rot. Bonds5

About 1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one

1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one (PubChem CID 10862021) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one
PubChem CID10862021
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one
SMILESCCCC(=O)/C1=C/CCCCCC2C=C1CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO3S/c1-3-8-22(24)21-10-7-5-4-6-9-19-15-18(21)16-23(19)27(25,26)20-13-11-17(2)12-14-20/h10-15,19H,3-9,16H2,1-2H3/b21-10+
InChIKeyCLTZERLPOVRQTL-UFFVCSGVSA-N
XLogP4.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one 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

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639263
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
N-Cyclopentyl-1-(4-methylbenzenesulfonyl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 4232718
2-benzyl-1-(phenylsulfonyl)-1,2-dihydropyridin-3(6H)-one
CID 44413786
1-[2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359004
4-acetyl-N,N-diethylbenzenesulfonamide
CID 750432
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
2-Ethyl-1-[(4-methylphenyl)sulfonyl]azetidin-3-one
CID 550954

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one?
The IUPAC name of 1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one (CID 10862021) is 1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one.
What is the SMILES notation for 1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one?
The canonical SMILES for 1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one is CCCC(=O)/C1=C/CCCCCC2C=C1CN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one?
The InChIKey is CLTZERLPOVRQTL-UFFVCSGVSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-3-8-22(24)21-10-7-5-4-6-9-19-15-18(21)16-23(19)27(25,26)20-13-11-17(2)12-14-20/h10-15,19H,3-9,16H2,1-2H3/b21-10+.
What are the key properties of 1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one?
1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one has a molecular weight of 387.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one is sourced from PubChem (CID 10862021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).