4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide

C22H22N2O4S — CID 164666986

IUPAC4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2[C@@H]2C=CN(C/C=C/C=O)C(=O)C2)cc1
InChIInChI=1S/C22H22N2O4S/c1-17-8-10-19(11-9-17)29(27,28)23-21-7-3-2-6-20(21)18-12-14-24(22(26)16-18)13-4-5-15-25/h2-12,14-15,18,23H,13,16H2,1H3/b5-4+/t18-/m1/s1
InChIKeyLLUNWFUOYMHIQN-SHCNBLLESA-N
MW410.50 g/mol
LogP3.38
Rot. Bonds7

About 4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide

4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide (PubChem CID 164666986) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide
PubChem CID164666986
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2[C@@H]2C=CN(C/C=C/C=O)C(=O)C2)cc1
InChIInChI=1S/C22H22N2O4S/c1-17-8-10-19(11-9-17)29(27,28)23-21-7-3-2-6-20(21)18-12-14-24(22(26)16-18)13-4-5-15-25/h2-12,14-15,18,23H,13,16H2,1H3/b5-4+/t18-/m1/s1
InChIKeyLLUNWFUOYMHIQN-SHCNBLLESA-N
XLogP3.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-dioxolan-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370766
N-(3-fluoro-2-formylphenyl)-4-methylbenzenesulfonamide
CID 132509796
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-[2-[3-(2-methoxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 42804415
N-(2-formyl-3-methylphenyl)-4-methylbenzenesulfonamide
CID 132937124
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22202175
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
N-(2-formyl-3-iodophenyl)-4-methylbenzenesulfonamide
CID 132509795
N-[2-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169371936
N-[4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 42869133
N-(2-cyclobutyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-4-methylbenzenesulfonamide
CID 53190700

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide (CID 164666986) is 4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2[C@@H]2C=CN(C/C=C/C=O)C(=O)C2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide?
The InChIKey is LLUNWFUOYMHIQN-SHCNBLLESA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-17-8-10-19(11-9-17)29(27,28)23-21-7-3-2-6-20(21)18-12-14-24(22(26)16-18)13-4-5-15-25/h2-12,14-15,18,23H,13,16H2,1H3/b5-4+/t18-/m1/s1.
What are the key properties of 4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide?
4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4S)-2-oxo-1-[(E)-4-oxobut-2-enyl]-3,4-dihydropyridin-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 164666986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).