N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide

C21H20N2O4S — CID 174200842

IUPACN-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cc2ccccc2nc1Oc1ccccc1
InChIInChI=1S/C21H20N2O4S/c1-15(12-13-28(2,25)26)22-20(24)18-14-16-8-6-7-11-19(16)23-21(18)27-17-9-4-3-5-10-17/h3-15H,1-2H3,(H,22,24)/b13-12+
InChIKeyQBKGGXJBRMHDMV-OUKQBFOZSA-N
MW396.47 g/mol
LogP3.70
Rot. Bonds6

About N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide

N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide (PubChem CID 174200842) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide
PubChem CID174200842
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cc2ccccc2nc1Oc1ccccc1
InChIInChI=1S/C21H20N2O4S/c1-15(12-13-28(2,25)26)22-20(24)18-14-16-8-6-7-11-19(16)23-21(18)27-17-9-4-3-5-10-17/h3-15H,1-2H3,(H,22,24)/b13-12+
InChIKeyQBKGGXJBRMHDMV-OUKQBFOZSA-N
XLogP3.70
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 174203620
2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
CID 174208561
2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
CID 174204607
4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide
CID 174200852
2-cyclopentyl-4-methyl-N-(4-methylsulfonylbut-3-en-2-yl)-6-phenoxypyrimidine-5-carboxamide
CID 174201561
2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
CID 174205429
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide
CID 170718335
2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 174196378
N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-2-cyclopropyloxy-4-phenoxypyrimidine-5-carboxamide
CID 174203666
N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 174202767
2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 170718097
2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 174204684

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide?
The IUPAC name of N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide (CID 174200842) is N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide?
The canonical SMILES for N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide is CC(/C=C/S(C)(=O)=O)NC(=O)c1cc2ccccc2nc1Oc1ccccc1.
What is the InChIKey of N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide?
The InChIKey is QBKGGXJBRMHDMV-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15(12-13-28(2,25)26)22-20(24)18-14-16-8-6-7-11-19(16)23-21(18)27-17-9-4-3-5-10-17/h3-15H,1-2H3,(H,22,24)/b13-12+.
What are the key properties of N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide?
N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxyquinoline-3-carboxamide is sourced from PubChem (CID 174200842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).