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

C19H21NO3S — CID 4015705

IUPAC4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(C=CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C19H21NO3S/c1-14-5-6-15(2)17(13-14)9-12-19(21)16-7-10-18(11-8-16)24(22,23)20(3)4/h5-13H,1-4H3
InChIKeyYMDFWUXLXVZFAL-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.45
Rot. Bonds5

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

4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4015705) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID4015705
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(C=CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C19H21NO3S/c1-14-5-6-15(2)17(13-14)9-12-19(21)16-7-10-18(11-8-16)24(22,23)20(3)4/h5-13H,1-4H3
InChIKeyYMDFWUXLXVZFAL-UHFFFAOYSA-N
XLogP3.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 5186975
4-[3-(2-fluorophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4041053
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6393649
3-(2,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 67828244
4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447533
(E)-3-(2,5-dimethylphenyl)prop-2-enoate
CID 7019631
2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920702
(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8013758
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
3-formyl-N,N,4-trimethylbenzenesulfonamide
CID 105484638

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 4015705) is 4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is Cc1ccc(C)c(C=CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1.
What is the InChIKey of 4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YMDFWUXLXVZFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-5-6-15(2)17(13-14)9-12-19(21)16-7-10-18(11-8-16)24(22,23)20(3)4/h5-13H,1-4H3.
What are the key properties of 4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4015705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).