3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

C18H18FNO4S — CID 76862912

IUPAC3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(C=CC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1F
InChIInChI=1S/C18H18FNO4S/c1-20(2)25(22,23)15-6-4-5-14(12-15)17(21)9-7-13-8-10-18(24-3)16(19)11-13/h4-12H,1-3H3
InChIKeyVACBCWOCPRQBDW-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.98
Rot. Bonds6

About 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 76862912) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID76862912
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(C=CC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1F
InChIInChI=1S/C18H18FNO4S/c1-20(2)25(22,23)15-6-4-5-14(12-15)17(21)9-7-13-8-10-18(24-3)16(19)11-13/h4-12H,1-3H3
InChIKeyVACBCWOCPRQBDW-UHFFFAOYSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.98
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

3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 52644243
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447525
4-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 6214366
4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4812918
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9033187
(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923127
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
3-(dimethylsulfamoyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 55341476

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 76862912) is 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is COc1ccc(C=CC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VACBCWOCPRQBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-20(2)25(22,23)15-6-4-5-14(12-15)17(21)9-7-13-8-10-18(24-3)16(19)11-13/h4-12H,1-3H3.
What are the key properties of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 363.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 76862912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).