N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide

C18H20FNO4S — CID 3446302

IUPACN-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO4S/c1-4-11-20(25(21,22)17-8-5-15(19)6-9-17)13-14-12-16(23-2)7-10-18(14)24-3/h4-10,12H,1,11,13H2,2-3H3
InChIKeyWILBACKMFYZOTK-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.22
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide

N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide (PubChem CID 3446302) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide
PubChem CID3446302
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO4S/c1-4-11-20(25(21,22)17-8-5-15(19)6-9-17)13-14-12-16(23-2)7-10-18(14)24-3/h4-10,12H,1,11,13H2,2-3H3
InChIKeyWILBACKMFYZOTK-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide (CID 3446302) is N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide is C=CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is WILBACKMFYZOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-4-11-20(25(21,22)17-8-5-15(19)6-9-17)13-14-12-16(23-2)7-10-18(14)24-3/h4-10,12H,1,11,13H2,2-3H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide?
N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 365.43 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 3446302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).