4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

C20H21F2NO4S — CID 9447533

IUPAC4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(C)c1OC(F)F
InChIInChI=1S/C20H21F2NO4S/c1-13-11-15(12-14(2)19(13)27-20(21)22)5-10-18(24)16-6-8-17(9-7-16)28(25,26)23(3)4/h5-12,20H,1-4H3/b10-5+
InChIKeyWGTGNCMFXKTKKQ-BJMVGYQFSA-N
MW409.45 g/mol
LogP4.05
Rot. Bonds7

About 4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 9447533) has the molecular formula C20H21F2NO4S and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID9447533
Molecular FormulaC20H21F2NO4S
Molecular Weight409.45 g/mol
Exact Mass409.12
IUPAC Name4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(C)c1OC(F)F
InChIInChI=1S/C20H21F2NO4S/c1-13-11-15(12-14(2)19(13)27-20(21)22)5-10-18(24)16-6-8-17(9-7-16)28(25,26)23(3)4/h5-12,20H,1-4H3/b10-5+
InChIKeyWGTGNCMFXKTKKQ-BJMVGYQFSA-N
XLogP4.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[3-(2,4,5-trimethylphenyl)prop-2-enoyl]benzenesulfonamide
CID 74252367
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6393649
4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4015705
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 8832766
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448746
4-[3-(2-fluorophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4041053
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4813599
4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447525
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid
CID 24650417
4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 41101544

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 9447533) is 4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is Cc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(C)c1OC(F)F.
What is the InChIKey of 4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WGTGNCMFXKTKKQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H21F2NO4S/c1-13-11-15(12-14(2)19(13)27-20(21)22)5-10-18(24)16-6-8-17(9-7-16)28(25,26)23(3)4/h5-12,20H,1-4H3/b10-5+.
What are the key properties of 4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 409.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 9447533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).