N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide

C19H20F2N2O3S2 — CID 30735593

IUPACN-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C19H20F2N2O3S2/c1-12(2)10-18(24)22-15-5-4-13(3)17(11-15)28(25,26)23-14-6-8-16(9-7-14)27-19(20)21/h4-11,19,23H,1-3H3,(H,22,24)
InChIKeyANGXBOZTLPEJCR-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.02
Rot. Bonds7

About N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide

N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide (PubChem CID 30735593) has the molecular formula C19H20F2N2O3S2 and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide
PubChem CID30735593
Molecular FormulaC19H20F2N2O3S2
Molecular Weight426.51 g/mol
Exact Mass426.09
IUPAC NameN-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C19H20F2N2O3S2/c1-12(2)10-18(24)22-15-5-4-13(3)17(11-15)28(25,26)23-14-6-8-16(9-7-14)27-19(20)21/h4-11,19,23H,1-3H3,(H,22,24)
InChIKeyANGXBOZTLPEJCR-UHFFFAOYSA-N
XLogP5.02
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-2-methylcyclopropane-1-carboxamide
CID 25342315
1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea
CID 4102923
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide
CID 30877349
N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]pyridine-3-carboxamide
CID 42992554
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-methylbut-2-enamide
CID 42998725
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylbenzenesulfonamide
CID 1051878
N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 19177488
N-[3-[(4-bromophenyl)sulfamoyl]-4-methylphenyl]-2-methylpropanamide
CID 25342391
N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide
CID 137483088
methyl 5-bromo-2-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoate
CID 55353218
5-fluoro-2-methyl-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 3600793

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide?
The IUPAC name of N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide (CID 30735593) is N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide?
The InChIKey is ANGXBOZTLPEJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S2/c1-12(2)10-18(24)22-15-5-4-13(3)17(11-15)28(25,26)23-14-6-8-16(9-7-14)27-19(20)21/h4-11,19,23H,1-3H3,(H,22,24).
What are the key properties of N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide?
N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide has a molecular weight of 426.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-methylbut-2-enamide is sourced from PubChem (CID 30735593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).